Molecule SMILES: CCN=C1NC2COC12
Rotational constants A, B, C (GHz): 4.86071, 0.88699, 0.82701
Dipole moment mu (Debye): 3.465
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1455.8123
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -419.1655
Internal energy at 298.15 K (Hartree): -419.15684
Enthalpy at 298.15 K (Hartree): -419.155895
Free energy at 298.15 K (Hartree): -419.199742
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1788.298366033
Atomization energy at 298.15 K (kcal/mol): -1799.750405283
Atomization enthalpy at 298.15 K (kcal/mol): -1810.418685792
Atomization free energy at 298.15 K (kcal/mol): -1659.914417196