Molecule SMILES: COC1CCC1=NO
Rotational constants A, B, C (GHz): 2.90128, 1.65838, 1.11245
Dipole moment mu (Debye): 0.7256
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1060.4499
Zero-point vibrational energy (Hartree): 0.140379
Internal energy at 0 K (Hartree): -400.93151
Internal energy at 298.15 K (Hartree): -400.922959
Enthalpy at 298.15 K (Hartree): -400.922015
Free energy at 298.15 K (Hartree): -400.964951
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1557.5865245661
Atomization energy at 298.15 K (kcal/mol): -1567.3292293001
Atomization enthalpy at 298.15 K (kcal/mol): -1576.812772817
Atomization free energy at 298.15 K (kcal/mol): -1444.564623558