Molecule SMILES: CC1C2N1C(=N)C21CO1
Rotational constants A, B, C (GHz): 2.91163, 1.38572, 1.06805
Dipole moment mu (Debye): 3.6379
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1148.0215
Zero-point vibrational energy (Hartree): 0.135044
Internal energy at 0 K (Hartree): -417.940071
Internal energy at 298.15 K (Hartree): -417.931964
Enthalpy at 298.15 K (Hartree): -417.93102
Free energy at 298.15 K (Hartree): -417.972626
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1647.182259586
Atomization energy at 298.15 K (kcal/mol): -1657.204205825
Atomization enthalpy at 298.15 K (kcal/mol): -1666.687121833
Atomization free energy at 298.15 K (kcal/mol): -1531.110664838