Molecule SMILES: ON=C1CC2CCCC12
Rotational constants A, B, C (GHz): 3.566, 1.11127, 0.95912
Dipole moment mu (Debye): 0.9869
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1272.6877
Zero-point vibrational energy (Hartree): 0.172318
Internal energy at 0 K (Hartree): -403.113539
Internal energy at 298.15 K (Hartree): -403.105328
Enthalpy at 298.15 K (Hartree): -403.104384
Free energy at 298.15 K (Hartree): -403.14704
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1904.296542228
Atomization energy at 298.15 K (kcal/mol): -1916.919513272
Atomization enthalpy at 298.15 K (kcal/mol): -1928.181417295
Atomization free energy at 298.15 K (kcal/mol): -1769.070235255