Molecule SMILES: CCCC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.46786, 0.83704, 0.73847
Dipole moment mu (Debye): 3.8601
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1550.8737
Zero-point vibrational energy (Hartree): 0.147287
Internal energy at 0 K (Hartree): -439.115113
Internal energy at 298.15 K (Hartree): -439.106341
Enthalpy at 298.15 K (Hartree): -439.105396
Free energy at 298.15 K (Hartree): -439.14939
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1768.9510085451
Atomization energy at 298.15 K (kcal/mol): -1779.444214043
Atomization enthalpy at 298.15 K (kcal/mol): -1789.519498547
Atomization free energy at 298.15 K (kcal/mol): -1647.326586656