Molecule SMILES: C1C2C3OC4C1N2C34
Rotational constants A, B, C (GHz): 3.75419, 2.89657, 2.85031
Dipole moment mu (Debye): 0.213
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 608.5072
Zero-point vibrational energy (Hartree): 0.122166
Internal energy at 0 K (Hartree): -362.564933
Internal energy at 298.15 K (Hartree): -362.560124
Enthalpy at 298.15 K (Hartree): -362.55918
Free energy at 298.15 K (Hartree): -362.5935
Heat capacity at 298.15 K (cal/mol K): 20.871
Atomization energy at 0 K (kcal/mol): -1464.5746305501
Atomization energy at 298.15 K (kcal/mol): -1474.888995983
Atomization enthalpy at 298.15 K (kcal/mol): -1483.18654749
Atomization free energy at 298.15 K (kcal/mol): -1362.12123612