Molecule SMILES: COC1=NC2CC3C2N13
Rotational constants A, B, C (GHz): 4.08846, 1.3912, 1.25428
Dipole moment mu (Debye): 1.1387
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1033.1627
Zero-point vibrational energy (Hartree): 0.137929
Internal energy at 0 K (Hartree): -417.966006
Internal energy at 298.15 K (Hartree): -417.958904
Enthalpy at 298.15 K (Hartree): -417.95796
Free energy at 298.15 K (Hartree): -417.997591
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1663.456705501
Atomization energy at 298.15 K (kcal/mol): -1674.109298285
Atomization enthalpy at 298.15 K (kcal/mol): -1683.592214293
Atomization free energy at 298.15 K (kcal/mol): -1546.776427023