Molecule SMILES: OCC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 2.95834, 1.5555, 1.32877
Dipole moment mu (Debye): 2.946
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1010.8965
Zero-point vibrational energy (Hartree): 0.148659
Internal energy at 0 K (Hartree): -401.855582
Internal energy at 298.15 K (Hartree): -401.848108
Enthalpy at 298.15 K (Hartree): -401.847164
Free energy at 298.15 K (Hartree): -401.88758
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1742.7688230291
Atomization energy at 298.15 K (kcal/mol): -1754.077162718
Atomization enthalpy at 298.15 K (kcal/mol): -1764.153074731
Atomization free energy at 298.15 K (kcal/mol): -1619.970331801