Molecule SMILES: CN1C=CN=C1C1CO1
Rotational constants A, B, C (GHz): 3.26327, 1.41927, 1.06608
Dipole moment mu (Debye): 3.121
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1110.3604
Zero-point vibrational energy (Hartree): 0.137624
Internal energy at 0 K (Hartree): -418.017972
Internal energy at 298.15 K (Hartree): -418.010042
Enthalpy at 298.15 K (Hartree): -418.009098
Free energy at 298.15 K (Hartree): -418.050692
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1696.065838195
Atomization energy at 298.15 K (kcal/mol): -1706.198853527
Atomization enthalpy at 298.15 K (kcal/mol): -1715.681769535
Atomization free energy at 298.15 K (kcal/mol): -1580.097782432