Molecule SMILES: CC1(CC2NC2C1)C=O
Rotational constants A, B, C (GHz): 3.52513, 1.16711, 1.15137
Dipole moment mu (Debye): 3.9477
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1152.7766
Zero-point vibrational energy (Hartree): 0.171429
Internal energy at 0 K (Hartree): -403.150091
Internal energy at 298.15 K (Hartree): -403.141692
Enthalpy at 298.15 K (Hartree): -403.140748
Free energy at 298.15 K (Hartree): -403.182988
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1927.233251196
Atomization energy at 298.15 K (kcal/mol): -1939.738250548
Atomization enthalpy at 298.15 K (kcal/mol): -1951.000154571
Atomization free energy at 298.15 K (kcal/mol): -1791.6279287871