Molecule SMILES: CC1(CO1)C1=NCCN1
Rotational constants A, B, C (GHz): 3.39381, 1.24481, 1.02462
Dipole moment mu (Debye): 1.7771
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1207.7564
Zero-point vibrational energy (Hartree): 0.159852
Internal energy at 0 K (Hartree): -419.204632
Internal energy at 298.15 K (Hartree): -419.195956
Enthalpy at 298.15 K (Hartree): -419.195011
Free energy at 298.15 K (Hartree): -419.238235
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1812.854048221
Atomization energy at 298.15 K (kcal/mol): -1824.296047327
Atomization enthalpy at 298.15 K (kcal/mol): -1834.964327836
Atomization free energy at 298.15 K (kcal/mol): -1684.069121133