Molecule SMILES: CC(C)N1C=NOC1=N
Rotational constants A, B, C (GHz): 2.67803, 1.33058, 1.10418
Dipole moment mu (Debye): 3.7668
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1168.0133
Zero-point vibrational energy (Hartree): 0.147416
Internal energy at 0 K (Hartree): -435.267164
Internal energy at 298.15 K (Hartree): -435.258305
Enthalpy at 298.15 K (Hartree): -435.25736
Free energy at 298.15 K (Hartree): -435.301946
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1703.489269665
Atomization energy at 298.15 K (kcal/mol): -1713.927254371
Atomization enthalpy at 298.15 K (kcal/mol): -1724.002538875
Atomization free energy at 298.15 K (kcal/mol): -1581.821549655