Molecule SMILES: CC12C3CC1(O)CCN23
Rotational constants A, B, C (GHz): 2.11056, 2.01548, 1.61188
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 973.4581
Zero-point vibrational energy (Hartree): 0.171552
Internal energy at 0 K (Hartree): -403.121017
Internal energy at 298.15 K (Hartree): -403.112898
Enthalpy at 298.15 K (Hartree): -403.111953
Free energy at 298.15 K (Hartree): -403.152957
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1908.9890545301
Atomization energy at 298.15 K (kcal/mol): -1921.669756402
Atomization enthalpy at 298.15 K (kcal/mol): -1932.931032916
Atomization free energy at 298.15 K (kcal/mol): -1772.7832060081