Molecule SMILES: CC1(C2CCC12)C(N)=O
Rotational constants A, B, C (GHz): 3.24817, 1.27745, 1.07455
Dipole moment mu (Debye): 3.1687
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1180.068
Zero-point vibrational energy (Hartree): 0.171093
Internal energy at 0 K (Hartree): -403.158749
Internal energy at 298.15 K (Hartree): -403.149707
Enthalpy at 298.15 K (Hartree): -403.148763
Free energy at 298.15 K (Hartree): -403.19243
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1932.6662241181
Atomization energy at 298.15 K (kcal/mol): -1944.7677351831
Atomization enthalpy at 298.15 K (kcal/mol): -1956.029639206
Atomization free energy at 298.15 K (kcal/mol): -1797.5528687651