Molecule SMILES: CCCC(=NO)C1CN1
Rotational constants A, B, C (GHz): 1.97417, 1.13743, 0.7942
Dipole moment mu (Debye): 1.3579
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1504.1016
Zero-point vibrational energy (Hartree): 0.181583
Internal energy at 0 K (Hartree): -420.3412
Internal energy at 298.15 K (Hartree): -420.331103
Enthalpy at 298.15 K (Hartree): -420.330159
Free energy at 298.15 K (Hartree): -420.376931
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1898.2090774191
Atomization energy at 298.15 K (kcal/mol): -1910.536491724
Atomization enthalpy at 298.15 K (kcal/mol): -1922.391391752
Atomization free energy at 298.15 K (kcal/mol): -1757.3885277111