Molecule SMILES: CN(CC=O)CC1CO1
Rotational constants A, B, C (GHz): 5.66642, 0.65873, 0.62149
Dipole moment mu (Debye): 3.1531
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1760.1134
Zero-point vibrational energy (Hartree): 0.16784
Internal energy at 0 K (Hartree): -440.246371
Internal energy at 298.15 K (Hartree): -440.236349
Enthalpy at 298.15 K (Hartree): -440.235405
Free energy at 298.15 K (Hartree): -440.282524
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1850.9739649531
Atomization energy at 298.15 K (kcal/mol): -1862.459889689
Atomization enthalpy at 298.15 K (kcal/mol): -1873.721793712
Atomization free energy at 298.15 K (kcal/mol): -1717.155788176