Molecule SMILES: CC(C)CC1CC(=N)O1
Rotational constants A, B, C (GHz): 3.93625, 0.82509, 0.73052
Dipole moment mu (Debye): 2.8139
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1615.7521
Zero-point vibrational energy (Hartree): 0.193115
Internal energy at 0 K (Hartree): -404.363872
Internal energy at 298.15 K (Hartree): -404.354043
Enthalpy at 298.15 K (Hartree): -404.353098
Free energy at 298.15 K (Hartree): -404.399286
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -2061.0401328111
Atomization energy at 298.15 K (kcal/mol): -2074.4248997811
Atomization enthalpy at 298.15 K (kcal/mol): -2086.872168305
Atomization free energy at 298.15 K (kcal/mol): -1913.6432887831