Molecule SMILES: OC1C2C=CC11CCN21
Rotational constants A, B, C (GHz): 2.82105, 1.78581, 1.58879
Dipole moment mu (Debye): 0.6265
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 923.6002
Zero-point vibrational energy (Hartree): 0.149128
Internal energy at 0 K (Hartree): -401.846127
Internal energy at 298.15 K (Hartree): -401.83937
Enthalpy at 298.15 K (Hartree): -401.838426
Free energy at 298.15 K (Hartree): -401.876661
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1736.8357254341
Atomization energy at 298.15 K (kcal/mol): -1748.5939890761
Atomization enthalpy at 298.15 K (kcal/mol): -1758.669901089
Atomization free energy at 298.15 K (kcal/mol): -1613.1185610301