Molecule SMILES: OC1COC2CC12C#C
Rotational constants A, B, C (GHz): 2.49861, 1.54337, 1.18135
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1071.284
Zero-point vibrational energy (Hartree): 0.135223
Internal energy at 0 K (Hartree): -421.772858
Internal energy at 298.15 K (Hartree): -421.764605
Enthalpy at 298.15 K (Hartree): -421.76366
Free energy at 298.15 K (Hartree): -421.805483
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1703.129707008
Atomization energy at 298.15 K (kcal/mol): -1713.0606644421
Atomization enthalpy at 298.15 K (kcal/mol): -1722.542952941
Atomization free energy at 298.15 K (kcal/mol): -1587.462228056