Molecule SMILES: CC12C3CC3C1N2C=O
Rotational constants A, B, C (GHz): 2.90097, 1.42801, 1.13258
Dipole moment mu (Debye): 3.9361
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1110.2393
Zero-point vibrational energy (Hartree): 0.146358
Internal energy at 0 K (Hartree): -401.887575
Internal energy at 298.15 K (Hartree): -401.879459
Enthalpy at 298.15 K (Hartree): -401.878514
Free energy at 298.15 K (Hartree): -401.920143
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1762.8447184661
Atomization energy at 298.15 K (kcal/mol): -1773.7501973771
Atomization enthalpy at 298.15 K (kcal/mol): -1783.825481881
Atomization free energy at 298.15 K (kcal/mol): -1640.4039073681