Molecule SMILES: CN=C1CCC(C)O1
Rotational constants A, B, C (GHz): 3.91563, 1.48117, 1.21004
Dipole moment mu (Debye): 2.7892
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1063.7728
Zero-point vibrational energy (Hartree): 0.165624
Internal energy at 0 K (Hartree): -365.093279
Internal energy at 298.15 K (Hartree): -365.084753
Enthalpy at 298.15 K (Hartree): -365.083809
Free energy at 298.15 K (Hartree): -365.126868
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1795.431260836
Atomization energy at 298.15 K (kcal/mol): -1806.967386292
Atomization enthalpy at 298.15 K (kcal/mol): -1817.636921819
Atomization free energy at 298.15 K (kcal/mol): -1669.38729306