Molecule SMILES: COC1C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.01471, 1.50651, 1.3389
Dipole moment mu (Debye): 1.6197
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1050.8955
Zero-point vibrational energy (Hartree): 0.173082
Internal energy at 0 K (Hartree): -403.109673
Internal energy at 298.15 K (Hartree): -403.101889
Enthalpy at 298.15 K (Hartree): -403.100945
Free energy at 298.15 K (Hartree): -403.142076
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1901.8705924341
Atomization energy at 298.15 K (kcal/mol): -1914.7615098211
Atomization enthalpy at 298.15 K (kcal/mol): -1926.023413844
Atomization free energy at 298.15 K (kcal/mol): -1765.9552805791