Molecule SMILES: CC1N2C3CC3C12C=O
Rotational constants A, B, C (GHz): 2.72263, 1.5353, 1.18951
Dipole moment mu (Debye): 3.7324
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1077.605
Zero-point vibrational energy (Hartree): 0.146264
Internal energy at 0 K (Hartree): -401.859046
Internal energy at 298.15 K (Hartree): -401.850772
Enthalpy at 298.15 K (Hartree): -401.849828
Free energy at 298.15 K (Hartree): -401.891812
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1744.942514205
Atomization energy at 298.15 K (kcal/mol): -1755.7488466941
Atomization enthalpy at 298.15 K (kcal/mol): -1765.824758707
Atomization free energy at 298.15 K (kcal/mol): -1622.6259498891