Molecule SMILES: CCC12CC1C(C2)=NO
Rotational constants A, B, C (GHz): 3.81633, 0.92847, 0.82522
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1445.0593
Zero-point vibrational energy (Hartree): 0.169676
Internal energy at 0 K (Hartree): -403.08608
Internal energy at 298.15 K (Hartree): -403.076896
Enthalpy at 298.15 K (Hartree): -403.075952
Free energy at 298.15 K (Hartree): -403.120133
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1887.0657725971
Atomization energy at 298.15 K (kcal/mol): -1899.0781773841
Atomization enthalpy at 298.15 K (kcal/mol): -1910.340081407
Atomization free energy at 298.15 K (kcal/mol): -1752.1858505921