Molecule SMILES: CC1(CC=O)NC1C#C
Rotational constants A, B, C (GHz): 4.20755, 0.89939, 0.83228
Dipole moment mu (Debye): 2.8096
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1387.8875
Zero-point vibrational energy (Hartree): 0.144135
Internal energy at 0 K (Hartree): -401.897246
Internal energy at 298.15 K (Hartree): -401.887424
Enthalpy at 298.15 K (Hartree): -401.88648
Free energy at 298.15 K (Hartree): -401.932704
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1768.913358005
Atomization energy at 298.15 K (kcal/mol): -1778.7483065621
Atomization enthalpy at 298.15 K (kcal/mol): -1788.824218575
Atomization free energy at 298.15 K (kcal/mol): -1648.2860479171