Molecule SMILES: CC1=NCCC(=O)CO1
Rotational constants A, B, C (GHz): 3.08654, 1.30831, 0.99074
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1191.4923
Zero-point vibrational energy (Hartree): 0.147145
Internal energy at 0 K (Hartree): -439.111637
Internal energy at 298.15 K (Hartree): -439.102963
Enthalpy at 298.15 K (Hartree): -439.102019
Free energy at 298.15 K (Hartree): -439.145413
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1766.769787261
Atomization energy at 298.15 K (kcal/mol): -1777.324488641
Atomization enthalpy at 298.15 K (kcal/mol): -1787.400400654
Atomization free energy at 298.15 K (kcal/mol): -1644.8309833631