Molecule SMILES: CC1(C)C2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.38062, 1.52607, 1.18008
Dipole moment mu (Debye): 4.1024
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1138.5038
Zero-point vibrational energy (Hartree): 0.169322
Internal energy at 0 K (Hartree): -403.158316
Internal energy at 298.15 K (Hartree): -403.149044
Enthalpy at 298.15 K (Hartree): -403.1481
Free energy at 298.15 K (Hartree): -403.191537
Heat capacity at 298.15 K (cal/mol K): 35.668
Atomization energy at 0 K (kcal/mol): -1932.3945127211
Atomization energy at 298.15 K (kcal/mol): -1944.3516967161
Atomization enthalpy at 298.15 K (kcal/mol): -1955.613600739
Atomization free energy at 298.15 K (kcal/mol): -1796.992503228