Molecule SMILES: COC(C)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.75975, 1.05843, 0.8611
Dipole moment mu (Debye): 1.2551
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1352.0144
Zero-point vibrational energy (Hartree): 0.159705
Internal energy at 0 K (Hartree): -419.219973
Internal energy at 298.15 K (Hartree): -419.210814
Enthalpy at 298.15 K (Hartree): -419.20987
Free energy at 298.15 K (Hartree): -419.255014
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1822.48066379
Atomization energy at 298.15 K (kcal/mol): -1833.6195760491
Atomization enthalpy at 298.15 K (kcal/mol): -1844.2884840671
Atomization free energy at 298.15 K (kcal/mol): -1694.598094644