Molecule SMILES: N=C1OC2(CC2)C11CN1
Rotational constants A, B, C (GHz): 2.4702, 1.69263, 1.18822
Dipole moment mu (Debye): 1.517
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1060.1357
Zero-point vibrational energy (Hartree): 0.136087
Internal energy at 0 K (Hartree): -417.95819
Internal energy at 298.15 K (Hartree): -417.950329
Enthalpy at 298.15 K (Hartree): -417.949384
Free energy at 298.15 K (Hartree): -417.99053
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1658.552095157
Atomization energy at 298.15 K (kcal/mol): -1668.72840861
Atomization enthalpy at 298.15 K (kcal/mol): -1678.210697109
Atomization free energy at 298.15 K (kcal/mol): -1542.345585974