Molecule SMILES: CCC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.97756, 1.07802, 0.90514
Dipole moment mu (Debye): 3.1409
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1342.8245
Zero-point vibrational energy (Hartree): 0.144659
Internal energy at 0 K (Hartree): -401.915164
Internal energy at 298.15 K (Hartree): -401.905412
Enthalpy at 298.15 K (Hartree): -401.904468
Free energy at 298.15 K (Hartree): -401.95064
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -1780.157064267
Atomization energy at 298.15 K (kcal/mol): -1790.035938454
Atomization enthalpy at 298.15 K (kcal/mol): -1800.111850467
Atomization free energy at 298.15 K (kcal/mol): -1659.5410493411