Molecule SMILES: CC(O)C1C2CC3C2N13
Rotational constants A, B, C (GHz): 3.33885, 1.37242, 1.25533
Dipole moment mu (Debye): 1.5195
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1087.9637
Zero-point vibrational energy (Hartree): 0.171519
Internal energy at 0 K (Hartree): -403.076239
Internal energy at 298.15 K (Hartree): -403.068158
Enthalpy at 298.15 K (Hartree): -403.067214
Free energy at 298.15 K (Hartree): -403.109027
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1880.8904565281
Atomization energy at 298.15 K (kcal/mol): -1893.595003742
Atomization enthalpy at 298.15 K (kcal/mol): -1904.856907765
Atomization free energy at 298.15 K (kcal/mol): -1745.2167356381