Molecule SMILES: CN1C2C3CC3C12C=O
Rotational constants A, B, C (GHz): 2.54426, 1.56493, 1.20833
Dipole moment mu (Debye): 3.3549
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1076.3707
Zero-point vibrational energy (Hartree): 0.146176
Internal energy at 0 K (Hartree): -401.860116
Internal energy at 298.15 K (Hartree): -401.85189
Enthalpy at 298.15 K (Hartree): -401.850946
Free energy at 298.15 K (Hartree): -401.892752
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1745.613948835
Atomization energy at 298.15 K (kcal/mol): -1756.4504017561
Atomization enthalpy at 298.15 K (kcal/mol): -1766.526313769
Atomization free energy at 298.15 K (kcal/mol): -1623.215808349