Molecule SMILES: CCCC(NC=O)C#C
Rotational constants A, B, C (GHz): 1.63739, 1.20529, 0.75546
Dipole moment mu (Debye): 3.2377
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1545.1524
Zero-point vibrational energy (Hartree): 0.168418
Internal energy at 0 K (Hartree): -403.145798
Internal energy at 298.15 K (Hartree): -403.135149
Enthalpy at 298.15 K (Hartree): -403.134204
Free energy at 298.15 K (Hartree): -403.182609
Heat capacity at 298.15 K (cal/mol K): 37.504
Atomization energy at 0 K (kcal/mol): -1924.5393550591
Atomization energy at 298.15 K (kcal/mol): -1935.6324591611
Atomization enthalpy at 298.15 K (kcal/mol): -1946.893735675
Atomization free energy at 298.15 K (kcal/mol): -1791.3901028761