Molecule SMILES: OCC1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.16536, 1.10994, 0.98608
Dipole moment mu (Debye): 2.7129
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1232.3236
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -439.123771
Internal energy at 298.15 K (Hartree): -439.115299
Enthalpy at 298.15 K (Hartree): -439.114355
Free energy at 298.15 K (Hartree): -439.157189
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1774.383981467
Atomization energy at 298.15 K (kcal/mol): -1785.0654396651
Atomization enthalpy at 298.15 K (kcal/mol): -1795.141351678
Atomization free energy at 298.15 K (kcal/mol): -1652.2205293471