Molecule SMILES: CC1(N)CN=COC1=O
Rotational constants A, B, C (GHz): 2.33107, 1.84174, 1.32798
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 994.9538
Zero-point vibrational energy (Hartree): 0.136333
Internal energy at 0 K (Hartree): -455.182436
Internal energy at 298.15 K (Hartree): -455.174016
Enthalpy at 298.15 K (Hartree): -455.173072
Free energy at 298.15 K (Hartree): -455.215132
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1662.592625608
Atomization energy at 298.15 K (kcal/mol): -1672.417534021
Atomization enthalpy at 298.15 K (kcal/mol): -1681.900450029
Atomization free energy at 298.15 K (kcal/mol): -1546.353485957