Molecule SMILES: CN1CC2OC3CC12C3
Rotational constants A, B, C (GHz): 3.23034, 1.60175, 1.35512
Dipole moment mu (Debye): 1.5608
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1013.8273
Zero-point vibrational energy (Hartree): 0.172594
Internal energy at 0 K (Hartree): -403.061498
Internal energy at 298.15 K (Hartree): -403.05424
Enthalpy at 298.15 K (Hartree): -403.053295
Free energy at 298.15 K (Hartree): -403.092734
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1871.640346359
Atomization energy at 298.15 K (kcal/mol): -1884.86133348
Atomization enthalpy at 298.15 K (kcal/mol): -1896.122609994
Atomization free energy at 298.15 K (kcal/mol): -1734.992731501