Molecule SMILES: CCCC(=N)OC=O
Rotational constants A, B, C (GHz): 6.30296, 0.83581, 0.75941
Dipole moment mu (Debye): 2.0851
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1470.0608
Zero-point vibrational energy (Hartree): 0.13989
Internal energy at 0 K (Hartree): -401.034163
Internal energy at 298.15 K (Hartree): -401.025048
Enthalpy at 298.15 K (Hartree): -401.024104
Free energy at 298.15 K (Hartree): -401.068956
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1622.002205943
Atomization energy at 298.15 K (kcal/mol): -1631.3909956011
Atomization enthalpy at 298.15 K (kcal/mol): -1640.874539118
Atomization free energy at 298.15 K (kcal/mol): -1509.8286971031