Molecule SMILES: CC1=C(CO)C2CN2C1
Rotational constants A, B, C (GHz): 2.68662, 1.3778, 0.98981
Dipole moment mu (Debye): 2.4207
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1225.2137
Zero-point vibrational energy (Hartree): 0.17074
Internal energy at 0 K (Hartree): -403.12584
Internal energy at 298.15 K (Hartree): -403.116791
Enthalpy at 298.15 K (Hartree): -403.115847
Free energy at 298.15 K (Hartree): -403.159874
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1912.015530437
Atomization energy at 298.15 K (kcal/mol): -1924.112648939
Atomization enthalpy at 298.15 K (kcal/mol): -1935.374552962
Atomization free energy at 298.15 K (kcal/mol): -1777.123685761