Molecule SMILES: CC1NC11C(C)CC1O
Rotational constants A, B, C (GHz): 1.9234, 1.58252, 1.09116
Dipole moment mu (Debye): 1.3926
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1229.8764
Zero-point vibrational energy (Hartree): 0.193579
Internal energy at 0 K (Hartree): -404.317526
Internal energy at 298.15 K (Hartree): -404.307955
Enthalpy at 298.15 K (Hartree): -404.30701
Free energy at 298.15 K (Hartree): -404.351409
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -2031.957600697
Atomization energy at 298.15 K (kcal/mol): -2045.5042649891
Atomization enthalpy at 298.15 K (kcal/mol): -2057.951533513
Atomization free energy at 298.15 K (kcal/mol): -1883.60004039