Molecule SMILES: CC1(C)CC1OC(N)=O
Rotational constants A, B, C (GHz): 3.02146, 1.0374, 0.98769
Dipole moment mu (Debye): 2.1785
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1324.2166
Zero-point vibrational energy (Hartree): 0.168758
Internal energy at 0 K (Hartree): -440.325161
Internal energy at 298.15 K (Hartree): -440.315019
Enthalpy at 298.15 K (Hartree): -440.314075
Free energy at 298.15 K (Hartree): -440.360808
Heat capacity at 298.15 K (cal/mol K): 37.189
Atomization energy at 0 K (kcal/mol): -1900.4153990631
Atomization energy at 298.15 K (kcal/mol): -1911.826022719
Atomization enthalpy at 298.15 K (kcal/mol): -1923.087926742
Atomization free energy at 298.15 K (kcal/mol): -1766.2797027321