Molecule SMILES: O=CCC1NC1CC#C
Rotational constants A, B, C (GHz): 6.03976, 0.62694, 0.60587
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1784.9958
Zero-point vibrational energy (Hartree): 0.144916
Internal energy at 0 K (Hartree): -401.893098
Internal energy at 298.15 K (Hartree): -401.883346
Enthalpy at 298.15 K (Hartree): -401.882402
Free energy at 298.15 K (Hartree): -401.929401
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1766.310450673
Atomization energy at 298.15 K (kcal/mol): -1776.1893248601
Atomization enthalpy at 298.15 K (kcal/mol): -1786.265236873
Atomization free energy at 298.15 K (kcal/mol): -1646.21338569