Molecule SMILES: CCC1C(C)CC1=NO
Rotational constants A, B, C (GHz): 1.86512, 1.35728, 0.84994
Dipole moment mu (Debye): 0.9001
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1424.1912
Zero-point vibrational energy (Hartree): 0.192154
Internal energy at 0 K (Hartree): -404.307855
Internal energy at 298.15 K (Hartree): -404.297585
Enthalpy at 298.15 K (Hartree): -404.29664
Free energy at 298.15 K (Hartree): -404.343616
Heat capacity at 298.15 K (cal/mol K): 37.841
Atomization energy at 0 K (kcal/mol): -2025.8889611581
Atomization energy at 298.15 K (kcal/mol): -2038.9969966591
Atomization enthalpy at 298.15 K (kcal/mol): -2051.444265183
Atomization free energy at 298.15 K (kcal/mol): -1878.7098627531