Molecule SMILES: OC1CC11CCOC1=N
Rotational constants A, B, C (GHz): 2.55161, 1.52868, 1.13982
Dipole moment mu (Debye): 2.4646
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1097.3521
Zero-point vibrational energy (Hartree): 0.148575
Internal energy at 0 K (Hartree): -439.090583
Internal energy at 298.15 K (Hartree): -439.082324
Enthalpy at 298.15 K (Hartree): -439.08138
Free energy at 298.15 K (Hartree): -439.12345
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1753.5582127751
Atomization energy at 298.15 K (kcal/mol): -1764.3733303901
Atomization enthalpy at 298.15 K (kcal/mol): -1774.4492424031
Atomization free energy at 298.15 K (kcal/mol): -1631.049003196