Molecule SMILES: O=CC1(COC1)C1CN1
Rotational constants A, B, C (GHz): 2.28019, 1.49322, 1.10586
Dipole moment mu (Debye): 2.4606
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1129.7151
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -439.03031
Internal energy at 298.15 K (Hartree): -439.021588
Enthalpy at 298.15 K (Hartree): -439.020644
Free energy at 298.15 K (Hartree): -439.065057
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1715.7363628181
Atomization energy at 298.15 K (kcal/mol): -1726.2609437661
Atomization enthalpy at 298.15 K (kcal/mol): -1736.336855779
Atomization free energy at 298.15 K (kcal/mol): -1594.4068701591