Molecule SMILES: C1CC1C1OC1C1CN1
Rotational constants A, B, C (GHz): 3.65367, 0.99098, 0.91506
Dipole moment mu (Debye): 1.7427
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1360.0001
Zero-point vibrational energy (Hartree): 0.171637
Internal energy at 0 K (Hartree): -403.082673
Internal energy at 298.15 K (Hartree): -403.074146
Enthalpy at 298.15 K (Hartree): -403.073202
Free energy at 298.15 K (Hartree): -403.116465
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1884.9278494341
Atomization energy at 298.15 K (kcal/mol): -1897.352527634
Atomization enthalpy at 298.15 K (kcal/mol): -1908.614431657
Atomization free energy at 298.15 K (kcal/mol): -1749.88414758