Molecule SMILES: CC12CC1(C)N(C2)C=O
Rotational constants A, B, C (GHz): 2.84638, 1.25706, 1.03319
Dipole moment mu (Debye): 4.4104
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1230.6263
Zero-point vibrational energy (Hartree): 0.169474
Internal energy at 0 K (Hartree): -403.149541
Internal energy at 298.15 K (Hartree): -403.140201
Enthalpy at 298.15 K (Hartree): -403.139257
Free energy at 298.15 K (Hartree): -403.183565
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1926.888121246
Atomization energy at 298.15 K (kcal/mol): -1938.8026346291
Atomization enthalpy at 298.15 K (kcal/mol): -1950.064538652
Atomization free energy at 298.15 K (kcal/mol): -1791.9900014801