Molecule SMILES: COC1C2C3C(C)C1N23
Rotational constants A, B, C (GHz): 2.61736, 1.59555, 1.22037
Dipole moment mu (Debye): 1.5362
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1095.2651
Zero-point vibrational energy (Hartree): 0.171328
Internal energy at 0 K (Hartree): -403.080111
Internal energy at 298.15 K (Hartree): -403.071759
Enthalpy at 298.15 K (Hartree): -403.070815
Free energy at 298.15 K (Hartree): -403.113107
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1883.3201713761
Atomization energy at 298.15 K (kcal/mol): -1895.854663651
Atomization enthalpy at 298.15 K (kcal/mol): -1907.116567674
Atomization free energy at 298.15 K (kcal/mol): -1747.7769723581