Molecule SMILES: O=CCC1COC=N1
Rotational constants A, B, C (GHz): 6.31256, 1.12123, 1.00103
Dipole moment mu (Debye): 3.0284
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1102.2926
Zero-point vibrational energy (Hartree): 0.119044
Internal energy at 0 K (Hartree): -399.818026
Internal energy at 298.15 K (Hartree): -399.810438
Enthalpy at 298.15 K (Hartree): -399.809494
Free energy at 298.15 K (Hartree): -399.851586
Heat capacity at 298.15 K (cal/mol K): 25.832
Atomization energy at 0 K (kcal/mol): -1486.716913124
Atomization energy at 298.15 K (kcal/mol): -1495.286803537
Atomization enthalpy at 298.15 K (kcal/mol): -1503.584355044
Atomization free energy at 298.15 K (kcal/mol): -1387.1406474591