Molecule SMILES: O=C1OC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.27364, 1.37454, 1.10362
Dipole moment mu (Debye): 4.4359
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1070.3434
Zero-point vibrational energy (Hartree): 0.112563
Internal energy at 0 K (Hartree): -420.61842
Internal energy at 298.15 K (Hartree): -420.610911
Enthalpy at 298.15 K (Hartree): -420.609967
Free energy at 298.15 K (Hartree): -420.650612
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1606.5610919801
Atomization energy at 298.15 K (kcal/mol): -1615.181810622
Atomization enthalpy at 298.15 K (kcal/mol): -1623.47873462
Atomization free energy at 298.15 K (kcal/mol): -1503.9928634031