Molecule SMILES: C1CN2C(=C1)CCC2=O
Rotational constants A, B, C (GHz): 2.88013, 1.65512, 1.07904
Dipole moment mu (Debye): 3.313
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1096.2902
Zero-point vibrational energy (Hartree): 0.150488
Internal energy at 0 K (Hartree): -402.015101
Internal energy at 298.15 K (Hartree): -402.007292
Enthalpy at 298.15 K (Hartree): -402.006348
Free energy at 298.15 K (Hartree): -402.048671
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1842.8684312001
Atomization energy at 298.15 K (kcal/mol): -1853.966555374
Atomization enthalpy at 298.15 K (kcal/mol): -1864.042467387
Atomization free energy at 298.15 K (kcal/mol): -1721.0563841201