Molecule SMILES: CC12C3C4OC1C4N23
Rotational constants A, B, C (GHz): 4.19961, 2.42093, 2.1187
Dipole moment mu (Debye): 0.3206
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 694.6136
Zero-point vibrational energy (Hartree): 0.119801
Internal energy at 0 K (Hartree): -362.567109
Internal energy at 298.15 K (Hartree): -362.56128
Enthalpy at 298.15 K (Hartree): -362.560336
Free energy at 298.15 K (Hartree): -362.596749
Heat capacity at 298.15 K (cal/mol K): 23.536
Atomization energy at 0 K (kcal/mol): -1465.9400901341
Atomization energy at 298.15 K (kcal/mol): -1475.6143963871
Atomization enthalpy at 298.15 K (kcal/mol): -1483.911947894
Atomization free energy at 298.15 K (kcal/mol): -1364.160012861