Molecule SMILES: CCC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 4.47896, 0.99008, 0.86308
Dipole moment mu (Debye): 3.6009
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1361.7283
Zero-point vibrational energy (Hartree): 0.148629
Internal energy at 0 K (Hartree): -401.98982
Internal energy at 298.15 K (Hartree): -401.981487
Enthalpy at 298.15 K (Hartree): -401.980543
Free energy at 298.15 K (Hartree): -402.023137
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1827.0043761711
Atomization energy at 298.15 K (kcal/mol): -1837.773685629
Atomization enthalpy at 298.15 K (kcal/mol): -1847.849597642
Atomization free energy at 298.15 K (kcal/mol): -1705.0335693141