Molecule SMILES: CC1CC11C(C)NC1=O
Rotational constants A, B, C (GHz): 2.13415, 1.58362, 1.07711
Dipole moment mu (Debye): 3.7507
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1189.1761
Zero-point vibrational energy (Hartree): 0.170055
Internal energy at 0 K (Hartree): -403.167329
Internal energy at 298.15 K (Hartree): -403.157943
Enthalpy at 298.15 K (Hartree): -403.156999
Free energy at 298.15 K (Hartree): -403.201378
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -1938.0502513381
Atomization energy at 298.15 K (kcal/mol): -1949.9358993071
Atomization enthalpy at 298.15 K (kcal/mol): -1961.19780333
Atomization free energy at 298.15 K (kcal/mol): -1803.1678192971