Molecule SMILES: C1C2OC3CN1C2C=C3
Rotational constants A, B, C (GHz): 2.87464, 2.07897, 1.97338
Dipole moment mu (Debye): 0.5147
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 823.134
Zero-point vibrational energy (Hartree): 0.152055
Internal energy at 0 K (Hartree): -401.918199
Internal energy at 298.15 K (Hartree): -401.91231
Enthalpy at 298.15 K (Hartree): -401.911366
Free energy at 298.15 K (Hartree): -401.94793
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1782.0615540821
Atomization energy at 298.15 K (kcal/mol): -1794.364495536
Atomization enthalpy at 298.15 K (kcal/mol): -1804.440407549
Atomization free energy at 298.15 K (kcal/mol): -1657.840499951