Molecule SMILES: c1(=O)onno1
Rotational constants A, B, C (GHz): 10.34972, 4.18995, 2.98252
Dipole moment mu (Debye): 1.0079
Isotropic polarizability alpha (Bohr^3): 30.02
HOMO energy (Hartree): -0.3348
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 377.0208
Zero-point vibrational energy (Hartree): 0.025718
Internal energy at 0 K (Hartree): -373.17391
Internal energy at 298.15 K (Hartree): -373.16979
Enthalpy at 298.15 K (Hartree): -373.168845
Free energy at 298.15 K (Hartree): -373.201448
Heat capacity at 298.15 K (cal/mol K): 13.622
Atomization energy at 0 K (kcal/mol): -605.972263611
Atomization energy at 298.15 K (kcal/mol): -608.718870504
Atomization enthalpy at 298.15 K (kcal/mol): -611.680085475
Atomization free energy at 298.15 K (kcal/mol): -567.1056111691