Molecule SMILES: CCC1CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.31361, 1.25575, 0.88328
Dipole moment mu (Debye): 1.0673
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1349.6056
Zero-point vibrational energy (Hartree): 0.168996
Internal energy at 0 K (Hartree): -440.233933
Internal energy at 298.15 K (Hartree): -440.224088
Enthalpy at 298.15 K (Hartree): -440.223143
Free energy at 298.15 K (Hartree): -440.268787
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -1843.1690080111
Atomization energy at 298.15 K (kcal/mol): -1854.76600184
Atomization enthalpy at 298.15 K (kcal/mol): -1866.027278354
Atomization free energy at 298.15 K (kcal/mol): -1708.535697043