Molecule SMILES: O=CC1(CCO1)C1CN1
Rotational constants A, B, C (GHz): 2.36659, 1.55439, 1.18794
Dipole moment mu (Debye): 3.9513
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1091.3258
Zero-point vibrational energy (Hartree): 0.146794
Internal energy at 0 K (Hartree): -439.037792
Internal energy at 298.15 K (Hartree): -439.029111
Enthalpy at 298.15 K (Hartree): -439.028167
Free energy at 298.15 K (Hartree): -439.072009
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1720.4313851561
Atomization energy at 298.15 K (kcal/mol): -1730.9816939731
Atomization enthalpy at 298.15 K (kcal/mol): -1741.057605986
Atomization free energy at 298.15 K (kcal/mol): -1598.7693127271