Molecule SMILES: ON=C1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.66893, 1.39254, 1.35028
Dipole moment mu (Debye): 0.9484
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1084.1317
Zero-point vibrational energy (Hartree): 0.174091
Internal energy at 0 K (Hartree): -403.128701
Internal energy at 298.15 K (Hartree): -403.120968
Enthalpy at 298.15 K (Hartree): -403.120023
Free energy at 298.15 K (Hartree): -403.160812
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1913.810833686
Atomization energy at 298.15 K (kcal/mol): -1926.7337540321
Atomization enthalpy at 298.15 K (kcal/mol): -1937.995030546
Atomization free energy at 298.15 K (kcal/mol): -1777.712289203