Molecule SMILES: CC12CC1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.85636, 1.48254, 1.17576
Dipole moment mu (Debye): 4.3412
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1096.9789
Zero-point vibrational energy (Hartree): 0.147118
Internal energy at 0 K (Hartree): -401.91349
Internal energy at 298.15 K (Hartree): -401.905097
Enthalpy at 298.15 K (Hartree): -401.904153
Free energy at 298.15 K (Hartree): -401.946371
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1779.1066142011
Atomization energy at 298.15 K (kcal/mol): -1789.8382731191
Atomization enthalpy at 298.15 K (kcal/mol): -1799.914185132
Atomization free energy at 298.15 K (kcal/mol): -1656.8622134201