Molecule SMILES: C#CC1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.40839, 1.43784, 1.07111
Dipole moment mu (Debye): 1.8671
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1174.4925
Zero-point vibrational energy (Hartree): 0.158314
Internal energy at 0 K (Hartree): -385.819661
Internal energy at 298.15 K (Hartree): -385.810963
Enthalpy at 298.15 K (Hartree): -385.810019
Free energy at 298.15 K (Hartree): -385.853364
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1868.8322435841
Atomization energy at 298.15 K (kcal/mol): -1880.2616925101
Atomization enthalpy at 298.15 K (kcal/mol): -1890.930600528
Atomization free energy at 298.15 K (kcal/mol): -1740.7262812341