Molecule SMILES: CC(CO)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.28146, 1.20175, 0.96538
Dipole moment mu (Debye): 3.0264
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1370.3006
Zero-point vibrational energy (Hartree): 0.215507
Internal energy at 0 K (Hartree): -405.522144
Internal energy at 298.15 K (Hartree): -405.511345
Enthalpy at 298.15 K (Hartree): -405.510401
Free energy at 298.15 K (Hartree): -405.557629
Heat capacity at 298.15 K (cal/mol K): 40.132
Atomization energy at 0 K (kcal/mol): -2160.0146173451
Atomization energy at 298.15 K (kcal/mol): -2174.567806073
Atomization enthalpy at 298.15 K (kcal/mol): -2188.201694116
Atomization free energy at 298.15 K (kcal/mol): -1999.2913646841