Molecule SMILES: O=CC1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.83148, 1.04829, 1.0044
Dipole moment mu (Debye): 3.5782
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1173.4212
Zero-point vibrational energy (Hartree): 0.109613
Internal energy at 0 K (Hartree): -420.547051
Internal energy at 298.15 K (Hartree): -420.538875
Enthalpy at 298.15 K (Hartree): -420.537931
Free energy at 298.15 K (Hartree): -420.580071
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1561.7764021591
Atomization energy at 298.15 K (kcal/mol): -1569.9785722981
Atomization enthalpy at 298.15 K (kcal/mol): -1578.275496296
Atomization free energy at 298.15 K (kcal/mol): -1459.727751034