Molecule SMILES: CC1CN2CC(C)(C2)O1
Rotational constants A, B, C (GHz): 2.61998, 1.59995, 1.21471
Dipole moment mu (Debye): 0.4339
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1127.1679
Zero-point vibrational energy (Hartree): 0.194957
Internal energy at 0 K (Hartree): -404.3232
Internal energy at 298.15 K (Hartree): -404.314753
Enthalpy at 298.15 K (Hartree): -404.313809
Free energy at 298.15 K (Hartree): -404.355588
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -2035.518086763
Atomization energy at 298.15 K (kcal/mol): -2049.7700711711
Atomization enthalpy at 298.15 K (kcal/mol): -2062.217967204
Atomization free energy at 298.15 K (kcal/mol): -1886.222400501