Molecule SMILES: CC1(CO)C2CC3C2N13
Rotational constants A, B, C (GHz): 3.2062, 1.46951, 1.30388
Dipole moment mu (Debye): 2.75
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1046.9851
Zero-point vibrational energy (Hartree): 0.171602
Internal energy at 0 K (Hartree): -403.079179
Internal energy at 298.15 K (Hartree): -403.07121
Enthalpy at 298.15 K (Hartree): -403.070265
Free energy at 298.15 K (Hartree): -403.111212
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1882.7353329881
Atomization energy at 298.15 K (kcal/mol): -1895.51016121
Atomization enthalpy at 298.15 K (kcal/mol): -1906.771437724
Atomization free energy at 298.15 K (kcal/mol): -1746.5878428031