Molecule SMILES: ON=C1CCCCC1O
Rotational constants A, B, C (GHz): 2.17036, 1.49798, 0.95675
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1241.4322
Zero-point vibrational energy (Hartree): 0.171859
Internal energy at 0 K (Hartree): -440.268482
Internal energy at 298.15 K (Hartree): -440.259696
Enthalpy at 298.15 K (Hartree): -440.258752
Free energy at 298.15 K (Hartree): -440.301703
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1864.8488164521
Atomization energy at 298.15 K (kcal/mol): -1877.1103423121
Atomization enthalpy at 298.15 K (kcal/mol): -1888.372246335
Atomization free energy at 298.15 K (kcal/mol): -1729.190783287