Molecule SMILES: CN1CC1CC(C)(C)O
Rotational constants A, B, C (GHz): 2.8157, 0.97746, 0.89594
Dipole moment mu (Debye): 2.4168
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1462.2221
Zero-point vibrational energy (Hartree): 0.214331
Internal energy at 0 K (Hartree): -405.521348
Internal energy at 298.15 K (Hartree): -405.51053
Enthalpy at 298.15 K (Hartree): -405.509586
Free energy at 298.15 K (Hartree): -405.556751
Heat capacity at 298.15 K (cal/mol K): 40.959
Atomization energy at 0 K (kcal/mol): -2159.515120181
Atomization energy at 298.15 K (kcal/mol): -2174.0563862381
Atomization enthalpy at 298.15 K (kcal/mol): -2187.690274281
Atomization free energy at 298.15 K (kcal/mol): -1998.7404117821