Molecule SMILES: CCC12CC1(C)NC2=O
Rotational constants A, B, C (GHz): 2.1718, 1.54721, 1.08397
Dipole moment mu (Debye): 3.6858
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1200.0485
Zero-point vibrational energy (Hartree): 0.169973
Internal energy at 0 K (Hartree): -403.159793
Internal energy at 298.15 K (Hartree): -403.150507
Enthalpy at 298.15 K (Hartree): -403.149563
Free energy at 298.15 K (Hartree): -403.19377
Heat capacity at 298.15 K (cal/mol K): 34.866
Atomization energy at 0 K (kcal/mol): -1933.321343514
Atomization energy at 298.15 K (kcal/mol): -1945.2697423831
Atomization enthalpy at 298.15 K (kcal/mol): -1956.531646406
Atomization free energy at 298.15 K (kcal/mol): -1798.3937308251