Molecule SMILES: CC1N(C)CC1(O)CO
Rotational constants A, B, C (GHz): 2.59099, 1.16023, 0.98007
Dipole moment mu (Debye): 2.1006
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1323.7085
Zero-point vibrational energy (Hartree): 0.192106
Internal energy at 0 K (Hartree): -441.459625
Internal energy at 298.15 K (Hartree): -441.449368
Enthalpy at 298.15 K (Hartree): -441.448424
Free energy at 298.15 K (Hartree): -441.494409
Heat capacity at 298.15 K (cal/mol K): 38.395
Atomization energy at 0 K (kcal/mol): -1984.4501493251
Atomization energy at 298.15 K (kcal/mol): -1997.565714934
Atomization enthalpy at 298.15 K (kcal/mol): -2010.013610967
Atomization free energy at 298.15 K (kcal/mol): -1836.4019509551