Molecule SMILES: CN1CC11CC2OC12C
Rotational constants A, B, C (GHz): 2.7781, 1.41276, 1.20549
Dipole moment mu (Debye): 2.3564
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1135.1231
Zero-point vibrational energy (Hartree): 0.169058
Internal energy at 0 K (Hartree): -403.081571
Internal energy at 298.15 K (Hartree): -403.072726
Enthalpy at 298.15 K (Hartree): -403.071782
Free energy at 298.15 K (Hartree): -403.114669
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1884.236334516
Atomization energy at 298.15 K (kcal/mol): -1896.461464854
Atomization enthalpy at 298.15 K (kcal/mol): -1907.723368877
Atomization free energy at 298.15 K (kcal/mol): -1748.757141416