Molecule SMILES: OC1CCOC(=N)C=C1
Rotational constants A, B, C (GHz): 3.11869, 1.23389, 0.9508
Dipole moment mu (Debye): 3.2575
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1219.8126
Zero-point vibrational energy (Hartree): 0.148954
Internal energy at 0 K (Hartree): -439.09195
Internal energy at 298.15 K (Hartree): -439.083612
Enthalpy at 298.15 K (Hartree): -439.082668
Free energy at 298.15 K (Hartree): -439.125154
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1754.4160175781
Atomization energy at 298.15 K (kcal/mol): -1765.181561982
Atomization enthalpy at 298.15 K (kcal/mol): -1775.257473995
Atomization free energy at 298.15 K (kcal/mol): -1632.118278532