Molecule SMILES: CN1CC11COC1C=O
Rotational constants A, B, C (GHz): 2.32262, 1.38707, 1.08894
Dipole moment mu (Debye): 3.9048
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1172.3518
Zero-point vibrational energy (Hartree): 0.145085
Internal energy at 0 K (Hartree): -439.030184
Internal energy at 298.15 K (Hartree): -439.02117
Enthalpy at 298.15 K (Hartree): -439.020226
Free energy at 298.15 K (Hartree): -439.064635
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1715.6572966841
Atomization energy at 298.15 K (kcal/mol): -1725.998645004
Atomization enthalpy at 298.15 K (kcal/mol): -1736.074557017
Atomization free energy at 298.15 K (kcal/mol): -1594.142061361