Molecule SMILES: CC12CC(C1)CN2C=O
Rotational constants A, B, C (GHz): 2.67539, 1.54088, 1.16526
Dipole moment mu (Debye): 4.4928
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1107.0604
Zero-point vibrational energy (Hartree): 0.172575
Internal energy at 0 K (Hartree): -403.165712
Internal energy at 298.15 K (Hartree): -403.157699
Enthalpy at 298.15 K (Hartree): -403.156755
Free energy at 298.15 K (Hartree): -403.198506
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1937.0355692851
Atomization energy at 298.15 K (kcal/mol): -1949.7827871111
Atomization enthalpy at 298.15 K (kcal/mol): -1961.044691134
Atomization free energy at 298.15 K (kcal/mol): -1801.3656134491