Molecule SMILES: CC1(CO)NC1C1CO1
Rotational constants A, B, C (GHz): 2.76288, 1.01657, 0.8974
Dipole moment mu (Debye): 4.1531
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1379.6387
Zero-point vibrational energy (Hartree): 0.16913
Internal energy at 0 K (Hartree): -440.229867
Internal energy at 298.15 K (Hartree): -440.220049
Enthalpy at 298.15 K (Hartree): -440.219105
Free energy at 298.15 K (Hartree): -440.264995
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -1840.6175564171
Atomization energy at 298.15 K (kcal/mol): -1852.231492989
Atomization enthalpy at 298.15 K (kcal/mol): -1863.493397012
Atomization free energy at 298.15 K (kcal/mol): -1706.156182915