Molecule SMILES: CCCC1N=COC1C
Rotational constants A, B, C (GHz): 3.00976, 0.9723, 0.79787
Dipole moment mu (Debye): 1.6133
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1513.6781
Zero-point vibrational energy (Hartree): 0.194345
Internal energy at 0 K (Hartree): -404.377423
Internal energy at 298.15 K (Hartree): -404.367706
Enthalpy at 298.15 K (Hartree): -404.366762
Free energy at 298.15 K (Hartree): -404.413504
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -2069.5435072701
Atomization energy at 298.15 K (kcal/mol): -2082.9985552481
Atomization enthalpy at 298.15 K (kcal/mol): -2095.446451281
Atomization free energy at 298.15 K (kcal/mol): -1922.565211745