Molecule SMILES: O=C(C#C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.10168, 0.99401, 0.87755
Dipole moment mu (Debye): 4.6291
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1259.1863
Zero-point vibrational energy (Hartree): 0.098868
Internal energy at 0 K (Hartree): -436.679192
Internal energy at 298.15 K (Hartree): -436.670644
Enthalpy at 298.15 K (Hartree): -436.6697
Free energy at 298.15 K (Hartree): -436.713452
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1496.0918975841
Atomization energy at 298.15 K (kcal/mol): -1503.1714541221
Atomization enthalpy at 298.15 K (kcal/mol): -1510.875382115
Atomization free energy at 298.15 K (kcal/mol): -1401.1987315861