Molecule SMILES: C1C2N=C3OC4C1C2C34
Rotational constants A, B, C (GHz): 3.06403, 2.32374, 2.01342
Dipole moment mu (Debye): 3.5338
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 759.6137
Zero-point vibrational energy (Hartree): 0.126638
Internal energy at 0 K (Hartree): -400.639533
Internal energy at 298.15 K (Hartree): -400.633999
Enthalpy at 298.15 K (Hartree): -400.633055
Free energy at 298.15 K (Hartree): -400.669023
Heat capacity at 298.15 K (cal/mol K): 24.345
Atomization energy at 0 K (kcal/mol): -1607.538751002
Atomization energy at 298.15 K (kcal/mol): -1618.287352663
Atomization enthalpy at 298.15 K (kcal/mol): -1627.177272666
Atomization free energy at 298.15 K (kcal/mol): -1496.537428974