Molecule SMILES: CC1CC11C2NC2C1=O
Rotational constants A, B, C (GHz): 2.53175, 1.56766, 1.16206
Dipole moment mu (Debye): 3.6473
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1099.0012
Zero-point vibrational energy (Hartree): 0.147005
Internal energy at 0 K (Hartree): -401.903676
Internal energy at 298.15 K (Hartree): -401.895393
Enthalpy at 298.15 K (Hartree): -401.894449
Free energy at 298.15 K (Hartree): -401.936566
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1772.9482408751
Atomization energy at 298.15 K (kcal/mol): -1783.7489257831
Atomization enthalpy at 298.15 K (kcal/mol): -1793.824837796
Atomization free energy at 298.15 K (kcal/mol): -1650.7094876751