Molecule SMILES: CC12CC1C(C2)NC=O
Rotational constants A, B, C (GHz): 4.34564, 0.87267, 0.82367
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1453.7384
Zero-point vibrational energy (Hartree): 0.17086
Internal energy at 0 K (Hartree): -403.151323
Internal energy at 298.15 K (Hartree): -403.142327
Enthalpy at 298.15 K (Hartree): -403.141383
Free energy at 298.15 K (Hartree): -403.185857
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1928.0063422841
Atomization energy at 298.15 K (kcal/mol): -1940.1367187631
Atomization enthalpy at 298.15 K (kcal/mol): -1951.398622786
Atomization free energy at 298.15 K (kcal/mol): -1793.4282521081