Molecule SMILES: COC1C2C3C1C(C)N23
Rotational constants A, B, C (GHz): 3.14248, 1.32487, 1.11562
Dipole moment mu (Debye): 2.1878
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1168.8738
Zero-point vibrational energy (Hartree): 0.170525
Internal energy at 0 K (Hartree): -403.06537
Internal energy at 298.15 K (Hartree): -403.056946
Enthalpy at 298.15 K (Hartree): -403.056002
Free energy at 298.15 K (Hartree): -403.098377
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1874.070061207
Atomization energy at 298.15 K (kcal/mol): -1886.559372834
Atomization enthalpy at 298.15 K (kcal/mol): -1897.821276857
Atomization free energy at 298.15 K (kcal/mol): -1738.5337647881