Molecule SMILES: CC1CC(CC1O)=NO
Rotational constants A, B, C (GHz): 2.74798, 1.12352, 0.9353
Dipole moment mu (Debye): 0.9801
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1304.1369
Zero-point vibrational energy (Hartree): 0.170092
Internal energy at 0 K (Hartree): -440.261535
Internal energy at 298.15 K (Hartree): -440.252199
Enthalpy at 298.15 K (Hartree): -440.251255
Free energy at 298.15 K (Hartree): -440.295517
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -1860.4895114291
Atomization energy at 298.15 K (kcal/mol): -1872.4059073391
Atomization enthalpy at 298.15 K (kcal/mol): -1883.6678113621
Atomization free energy at 298.15 K (kcal/mol): -1725.3090126131