Molecule SMILES: CC1=NCC(C)(O1)C=O
Rotational constants A, B, C (GHz): 3.3741, 1.10655, 1.07531
Dipole moment mu (Debye): 1.809
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1211.1209
Zero-point vibrational energy (Hartree): 0.145316
Internal energy at 0 K (Hartree): -439.126931
Internal energy at 298.15 K (Hartree): -439.117636
Enthalpy at 298.15 K (Hartree): -439.116692
Free energy at 298.15 K (Hartree): -439.161431
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -1776.3669099071
Atomization energy at 298.15 K (kcal/mol): -1786.5319281981
Atomization enthalpy at 298.15 K (kcal/mol): -1796.607840211
Atomization free energy at 298.15 K (kcal/mol): -1654.882422525