Molecule SMILES: CC1CC2C3C(O)C2N13
Rotational constants A, B, C (GHz): 4.2744, 1.23549, 1.13819
Dipole moment mu (Debye): 1.0884
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1136.4416
Zero-point vibrational energy (Hartree): 0.1723
Internal energy at 0 K (Hartree): -403.090063
Internal energy at 298.15 K (Hartree): -403.082348
Enthalpy at 298.15 K (Hartree): -403.081404
Free energy at 298.15 K (Hartree): -403.12183
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1889.5651409441
Atomization energy at 298.15 K (kcal/mol): -1902.4993564521
Atomization enthalpy at 298.15 K (kcal/mol): -1913.761260475
Atomization free energy at 298.15 K (kcal/mol): -1753.2507333651