Molecule SMILES: CC1CC(C1)OC(N)=O
Rotational constants A, B, C (GHz): 4.53026, 0.82164, 0.76034
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1544.9332
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -440.328074
Internal energy at 298.15 K (Hartree): -440.318501
Enthalpy at 298.15 K (Hartree): -440.317557
Free energy at 298.15 K (Hartree): -440.363448
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -1902.2433327801
Atomization energy at 298.15 K (kcal/mol): -1914.0110090571
Atomization enthalpy at 298.15 K (kcal/mol): -1925.2729130801
Atomization free energy at 298.15 K (kcal/mol): -1767.9363264921