Molecule SMILES: CC1CN1C(=O)CC#C
Rotational constants A, B, C (GHz): 2.38467, 1.24357, 1.08894
Dipole moment mu (Debye): 3.0546
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1213.5701
Zero-point vibrational energy (Hartree): 0.144969
Internal energy at 0 K (Hartree): -401.916669
Internal energy at 298.15 K (Hartree): -401.90704
Enthalpy at 298.15 K (Hartree): -401.906095
Free energy at 298.15 K (Hartree): -401.951764
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1781.101465312
Atomization energy at 298.15 K (kcal/mol): -1791.057523106
Atomization enthalpy at 298.15 K (kcal/mol): -1801.13280761
Atomization free energy at 298.15 K (kcal/mol): -1660.246369457