Molecule SMILES: O=C(OCC#C)C1CO1
Rotational constants A, B, C (GHz): 3.27909, 0.96877, 0.88894
Dipole moment mu (Debye): 1.6945
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1322.2199
Zero-point vibrational energy (Hartree): 0.109702
Internal energy at 0 K (Hartree): -457.722583
Internal energy at 298.15 K (Hartree): -457.713585
Enthalpy at 298.15 K (Hartree): -457.712641
Free energy at 298.15 K (Hartree): -457.75818
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1535.2484591841
Atomization energy at 298.15 K (kcal/mol): -1542.9341894161
Atomization enthalpy at 298.15 K (kcal/mol): -1551.231113414
Atomization free energy at 298.15 K (kcal/mol): -1434.56087508