Molecule SMILES: O=C1C2COC2C1C#C
Rotational constants A, B, C (GHz): 2.37967, 1.69185, 1.20134
Dipole moment mu (Debye): 2.2459
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1027.7913
Zero-point vibrational energy (Hartree): 0.111001
Internal energy at 0 K (Hartree): -420.564017
Internal energy at 298.15 K (Hartree): -420.55616
Enthalpy at 298.15 K (Hartree): -420.555216
Free energy at 298.15 K (Hartree): -420.596953
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1572.422719853
Atomization energy at 298.15 K (kcal/mol): -1580.825065363
Atomization enthalpy at 298.15 K (kcal/mol): -1589.121989361
Atomization free energy at 298.15 K (kcal/mol): -1470.321357972