Molecule SMILES: CC1=NCC(=O)CO1
Rotational constants A, B, C (GHz): 4.95365, 1.55807, 1.22015
Dipole moment mu (Debye): 1.911
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 952.1371
Zero-point vibrational energy (Hartree): 0.118127
Internal energy at 0 K (Hartree): -399.832735
Internal energy at 298.15 K (Hartree): -399.825007
Enthalpy at 298.15 K (Hartree): -399.824062
Free energy at 298.15 K (Hartree): -399.865927
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1495.946943005
Atomization energy at 298.15 K (kcal/mol): -1504.4289821581
Atomization enthalpy at 298.15 K (kcal/mol): -1512.725906156
Atomization free energy at 298.15 K (kcal/mol): -1396.139754028