Molecule SMILES: CC1=CNCC(O)C1=O
Rotational constants A, B, C (GHz): 2.2705, 1.71915, 1.0138
Dipole moment mu (Debye): 4.7673
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1150.9838
Zero-point vibrational energy (Hartree): 0.148724
Internal energy at 0 K (Hartree): -439.128765
Internal energy at 298.15 K (Hartree): -439.120209
Enthalpy at 298.15 K (Hartree): -439.119264
Free energy at 298.15 K (Hartree): -439.161737
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1777.517761413
Atomization energy at 298.15 K (kcal/mol): -1788.146508855
Atomization enthalpy at 298.15 K (kcal/mol): -1798.221793359
Atomization free energy at 298.15 K (kcal/mol): -1655.0744402791