Molecule SMILES: CC1C(CC#C)OC1=O
Rotational constants A, B, C (GHz): 3.21322, 1.03162, 0.84123
Dipole moment mu (Debye): 4.0041
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1349.0165
Zero-point vibrational energy (Hartree): 0.133798
Internal energy at 0 K (Hartree): -421.823353
Internal energy at 298.15 K (Hartree): -421.814196
Enthalpy at 298.15 K (Hartree): -421.813252
Free energy at 298.15 K (Hartree): -421.857878
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1734.8157739631
Atomization energy at 298.15 K (kcal/mol): -1744.1794632611
Atomization enthalpy at 298.15 K (kcal/mol): -1753.662379269
Atomization free energy at 298.15 K (kcal/mol): -1620.3405621111