Molecule SMILES: CCCC1CCC1=NO
Rotational constants A, B, C (GHz): 2.31814, 0.98598, 0.73066
Dipole moment mu (Debye): 0.6915
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1612.4805
Zero-point vibrational energy (Hartree): 0.192547
Internal energy at 0 K (Hartree): -404.307233
Internal energy at 298.15 K (Hartree): -404.297022
Enthalpy at 298.15 K (Hartree): -404.296078
Free energy at 298.15 K (Hartree): -404.343256
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -2025.4986505601
Atomization energy at 298.15 K (kcal/mol): -2038.6437090921
Atomization enthalpy at 298.15 K (kcal/mol): -2051.091605125
Atomization free energy at 298.15 K (kcal/mol): -1878.4839595131