Molecule SMILES: CC1C2N1CC2(C)CO
Rotational constants A, B, C (GHz): 2.51066, 1.34587, 1.07659
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1224.6609
Zero-point vibrational energy (Hartree): 0.193489
Internal energy at 0 K (Hartree): -404.294599
Internal energy at 298.15 K (Hartree): -404.285064
Enthalpy at 298.15 K (Hartree): -404.28412
Free energy at 298.15 K (Hartree): -404.328534
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -2017.570701854
Atomization energy at 298.15 K (kcal/mol): -2031.13995647
Atomization enthalpy at 298.15 K (kcal/mol): -2043.587852503
Atomization free energy at 298.15 K (kcal/mol): -1869.245772015