Molecule SMILES: C1CC(O1)C1C2CN1C2
Rotational constants A, B, C (GHz): 4.36068, 1.0966, 1.02021
Dipole moment mu (Debye): 2.5336
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1228.0985
Zero-point vibrational energy (Hartree): 0.172832
Internal energy at 0 K (Hartree): -403.03624
Internal energy at 298.15 K (Hartree): -403.028641
Enthalpy at 298.15 K (Hartree): -403.027697
Free energy at 298.15 K (Hartree): -403.069104
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1855.7907240371
Atomization energy at 298.15 K (kcal/mol): -1868.797730589
Atomization enthalpy at 298.15 K (kcal/mol): -1880.059634612
Atomization free energy at 298.15 K (kcal/mol): -1720.164693831