Molecule SMILES: C1OC1C1(CC1)N1CC1
Rotational constants A, B, C (GHz): 3.12558, 1.24946, 1.06777
Dipole moment mu (Debye): 1.6098
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1194.3428
Zero-point vibrational energy (Hartree): 0.170214
Internal energy at 0 K (Hartree): -403.069575
Internal energy at 298.15 K (Hartree): -403.061036
Enthalpy at 298.15 K (Hartree): -403.060091
Free energy at 298.15 K (Hartree): -403.103016
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1876.7087365521
Atomization energy at 298.15 K (kcal/mol): -1889.125884644
Atomization enthalpy at 298.15 K (kcal/mol): -1900.387161158
Atomization free energy at 298.15 K (kcal/mol): -1741.4447790391