Molecule SMILES: CC1(C)C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 2.97976, 1.63943, 1.36792
Dipole moment mu (Debye): 4.3537
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 992.1273
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -401.913902
Internal energy at 298.15 K (Hartree): -401.905982
Enthalpy at 298.15 K (Hartree): -401.905038
Free energy at 298.15 K (Hartree): -401.945817
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1779.3651479091
Atomization energy at 298.15 K (kcal/mol): -1790.3936185841
Atomization enthalpy at 298.15 K (kcal/mol): -1800.469530597
Atomization free energy at 298.15 K (kcal/mol): -1656.5145734341