Molecule SMILES: CN1CC1CC1(C)CO1
Rotational constants A, B, C (GHz): 2.88905, 1.10849, 0.95588
Dipole moment mu (Debye): 2.5606
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1341.055
Zero-point vibrational energy (Hartree): 0.192354
Internal energy at 0 K (Hartree): -404.296767
Internal energy at 298.15 K (Hartree): -404.286995
Enthalpy at 298.15 K (Hartree): -404.286051
Free energy at 298.15 K (Hartree): -404.331998
Heat capacity at 298.15 K (cal/mol K): 36.479
Atomization energy at 0 K (kcal/mol): -2018.931141366
Atomization energy at 298.15 K (kcal/mol): -2032.3516763491
Atomization enthalpy at 298.15 K (kcal/mol): -2044.799572382
Atomization free energy at 298.15 K (kcal/mol): -1871.419463191