Molecule SMILES: CC(C)C(O)C1NC1C
Rotational constants A, B, C (GHz): 2.62312, 1.05333, 0.84211
Dipole moment mu (Debye): 2.3486
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1489.2799
Zero-point vibrational energy (Hartree): 0.215157
Internal energy at 0 K (Hartree): -405.529626
Internal energy at 298.15 K (Hartree): -405.51848
Enthalpy at 298.15 K (Hartree): -405.517536
Free energy at 298.15 K (Hartree): -405.565924
Heat capacity at 298.15 K (cal/mol K): 40.872
Atomization energy at 0 K (kcal/mol): -2164.7096396831
Atomization energy at 298.15 K (kcal/mol): -2179.045082788
Atomization enthalpy at 298.15 K (kcal/mol): -2192.678970831
Atomization free energy at 298.15 K (kcal/mol): -2004.496551839