Molecule SMILES: CN1CC11C2CC2C1O
Rotational constants A, B, C (GHz): 2.49139, 1.56647, 1.33637
Dipole moment mu (Debye): 2.6369
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1067.1222
Zero-point vibrational energy (Hartree): 0.170736
Internal energy at 0 K (Hartree): -403.083508
Internal energy at 298.15 K (Hartree): -403.075011
Enthalpy at 298.15 K (Hartree): -403.074066
Free energy at 298.15 K (Hartree): -403.116283
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1885.451819449
Atomization energy at 298.15 K (kcal/mol): -1897.8953229191
Atomization enthalpy at 298.15 K (kcal/mol): -1909.156599433
Atomization free energy at 298.15 K (kcal/mol): -1749.769940942