Molecule SMILES: CC1(C)C2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.88612, 1.7308, 1.41278
Dipole moment mu (Debye): 4.1631
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 972.0654
Zero-point vibrational energy (Hartree): 0.146539
Internal energy at 0 K (Hartree): -401.908939
Internal energy at 298.15 K (Hartree): -401.901028
Enthalpy at 298.15 K (Hartree): -401.900083
Free energy at 298.15 K (Hartree): -401.940832
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1776.2508207421
Atomization energy at 298.15 K (kcal/mol): -1787.2849389981
Atomization enthalpy at 298.15 K (kcal/mol): -1797.360223502
Atomization free energy at 298.15 K (kcal/mol): -1653.3864410691