Molecule SMILES: CC1(C)NC1C1CC1O
Rotational constants A, B, C (GHz): 3.05954, 0.96324, 0.87643
Dipole moment mu (Debye): 2.111
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1446.9627
Zero-point vibrational energy (Hartree): 0.19247
Internal energy at 0 K (Hartree): -404.310097
Internal energy at 298.15 K (Hartree): -404.300071
Enthalpy at 298.15 K (Hartree): -404.299127
Free energy at 298.15 K (Hartree): -404.345167
Heat capacity at 298.15 K (cal/mol K): 37.874
Atomization energy at 0 K (kcal/mol): -2027.295836336
Atomization energy at 298.15 K (kcal/mol): -2040.5569840331
Atomization enthalpy at 298.15 K (kcal/mol): -2053.004880066
Atomization free energy at 298.15 K (kcal/mol): -1879.683129212