Molecule SMILES: CN1C2C3OC2C13C
Rotational constants A, B, C (GHz): 3.39907, 2.29503, 1.72357
Dipole moment mu (Debye): 1.501
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 807.4233
Zero-point vibrational energy (Hartree): 0.140585
Internal energy at 0 K (Hartree): -363.744602
Internal energy at 298.15 K (Hartree): -363.737424
Enthalpy at 298.15 K (Hartree): -363.73648
Free energy at 298.15 K (Hartree): -363.775464
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1576.975925157
Atomization energy at 298.15 K (kcal/mol): -1587.580827257
Atomization enthalpy at 298.15 K (kcal/mol): -1597.064370774
Atomization free energy at 298.15 K (kcal/mol): -1462.59170211