Molecule SMILES: OCC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.21362, 1.3565, 1.24006
Dipole moment mu (Debye): 2.863
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1087.6575
Zero-point vibrational energy (Hartree): 0.173134
Internal energy at 0 K (Hartree): -403.083036
Internal energy at 298.15 K (Hartree): -403.075332
Enthalpy at 298.15 K (Hartree): -403.074388
Free energy at 298.15 K (Hartree): -403.115452
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1885.1556352011
Atomization energy at 298.15 K (kcal/mol): -1898.096753308
Atomization enthalpy at 298.15 K (kcal/mol): -1909.358657331
Atomization free energy at 298.15 K (kcal/mol): -1749.2484809631