Molecule SMILES: CC1C=C(CO)C2NC12
Rotational constants A, B, C (GHz): 2.87644, 1.19932, 0.94963
Dipole moment mu (Debye): 1.8887
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1287.4044
Zero-point vibrational energy (Hartree): 0.171675
Internal energy at 0 K (Hartree): -403.126571
Internal energy at 298.15 K (Hartree): -403.117842
Enthalpy at 298.15 K (Hartree): -403.116898
Free energy at 298.15 K (Hartree): -403.159942
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1912.4742395161
Atomization energy at 298.15 K (kcal/mol): -1924.7721608981
Atomization enthalpy at 298.15 K (kcal/mol): -1936.034064921
Atomization free energy at 298.15 K (kcal/mol): -1777.1663563731