Molecule SMILES: C1CC2(CC2)CC1=NO
Rotational constants A, B, C (GHz): 4.09632, 0.98933, 0.89733
Dipole moment mu (Debye): 0.8454
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1341.7365
Zero-point vibrational energy (Hartree): 0.171108
Internal energy at 0 K (Hartree): -403.114716
Internal energy at 298.15 K (Hartree): -403.106171
Enthalpy at 298.15 K (Hartree): -403.105227
Free energy at 298.15 K (Hartree): -403.148004
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1905.035120321
Atomization energy at 298.15 K (kcal/mol): -1917.448503359
Atomization enthalpy at 298.15 K (kcal/mol): -1928.710407382
Atomization free energy at 298.15 K (kcal/mol): -1769.6751539311