Molecule SMILES: C1NC1C1OCCC=C1
Rotational constants A, B, C (GHz): 3.94907, 1.07605, 0.89888
Dipole moment mu (Debye): 1.0037
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1322.038
Zero-point vibrational energy (Hartree): 0.172871
Internal energy at 0 K (Hartree): -403.123195
Internal energy at 298.15 K (Hartree): -403.115044
Enthalpy at 298.15 K (Hartree): -403.1141
Free energy at 298.15 K (Hartree): -403.156391
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1910.355769132
Atomization energy at 298.15 K (kcal/mol): -1923.016390716
Atomization enthalpy at 298.15 K (kcal/mol): -1934.278294739
Atomization free energy at 298.15 K (kcal/mol): -1774.938071914