Molecule SMILES: CCC1CC(=NO)C1C
Rotational constants A, B, C (GHz): 2.35318, 1.07128, 0.83681
Dipole moment mu (Debye): 0.9438
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1472.2148
Zero-point vibrational energy (Hartree): 0.192165
Internal energy at 0 K (Hartree): -404.307592
Internal energy at 298.15 K (Hartree): -404.297343
Enthalpy at 298.15 K (Hartree): -404.296399
Free energy at 298.15 K (Hartree): -404.343035
Heat capacity at 298.15 K (cal/mol K): 37.841
Atomization energy at 0 K (kcal/mol): -2025.723926291
Atomization energy at 298.15 K (kcal/mol): -2038.8451394811
Atomization enthalpy at 298.15 K (kcal/mol): -2051.293035514
Atomization free energy at 298.15 K (kcal/mol): -1878.3452800241