Molecule SMILES: CC(C)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.15022, 1.30686, 1.26536
Dipole moment mu (Debye): 2.8419
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1065.4792
Zero-point vibrational energy (Hartree): 0.164859
Internal energy at 0 K (Hartree): -365.074992
Internal energy at 298.15 K (Hartree): -365.066481
Enthalpy at 298.15 K (Hartree): -365.065537
Free energy at 298.15 K (Hartree): -365.108123
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1783.9560037531
Atomization energy at 298.15 K (kcal/mol): -1795.5015418441
Atomization enthalpy at 298.15 K (kcal/mol): -1806.171077371
Atomization free energy at 298.15 K (kcal/mol): -1657.6246368551