Molecule SMILES: CCC1(CO)NC1CO
Rotational constants A, B, C (GHz): 2.59093, 0.97863, 0.81688
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1486.4851
Zero-point vibrational energy (Hartree): 0.193216
Internal energy at 0 K (Hartree): -441.449519
Internal energy at 298.15 K (Hartree): -441.438993
Enthalpy at 298.15 K (Hartree): -441.438049
Free energy at 298.15 K (Hartree): -441.485443
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -1978.1085433711
Atomization energy at 298.15 K (kcal/mol): -1991.055309059
Atomization enthalpy at 298.15 K (kcal/mol): -2003.503205092
Atomization free energy at 298.15 K (kcal/mol): -1830.775705261