Molecule SMILES: COC1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.80274, 1.42903, 1.00073
Dipole moment mu (Debye): 3.2756
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1183.8742
Zero-point vibrational energy (Hartree): 0.14841
Internal energy at 0 K (Hartree): -439.112684
Internal energy at 298.15 K (Hartree): -439.103986
Enthalpy at 298.15 K (Hartree): -439.103041
Free energy at 298.15 K (Hartree): -439.146928
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1767.4267891841
Atomization energy at 298.15 K (kcal/mol): -1777.966430348
Atomization enthalpy at 298.15 K (kcal/mol): -1788.041714852
Atomization free energy at 298.15 K (kcal/mol): -1645.7816594981