Molecule SMILES: OC12CCC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.64905, 1.55676, 1.30048
Dipole moment mu (Debye): 4.0843
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1035.1552
Zero-point vibrational energy (Hartree): 0.148713
Internal energy at 0 K (Hartree): -439.090885
Internal energy at 298.15 K (Hartree): -439.082927
Enthalpy at 298.15 K (Hartree): -439.081982
Free energy at 298.15 K (Hartree): -439.123413
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1753.7477204931
Atomization energy at 298.15 K (kcal/mol): -1764.7517183171
Atomization enthalpy at 298.15 K (kcal/mol): -1774.827002821
Atomization free energy at 298.15 K (kcal/mol): -1631.0257853631