Molecule SMILES: CCC(NC=O)C#C
Rotational constants A, B, C (GHz): 2.42792, 1.61224, 1.08424
Dipole moment mu (Debye): 3.3022
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1107.0173
Zero-point vibrational energy (Hartree): 0.139961
Internal energy at 0 K (Hartree): -363.857497
Internal energy at 298.15 K (Hartree): -363.84816
Enthalpy at 298.15 K (Hartree): -363.847216
Free energy at 298.15 K (Hartree): -363.892396
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1647.818553712
Atomization energy at 298.15 K (kcal/mol): -1657.0686638811
Atomization enthalpy at 298.15 K (kcal/mol): -1666.552207398
Atomization free energy at 298.15 K (kcal/mol): -1535.967584498