Molecule SMILES: CC1=CC2CN2C1CO
Rotational constants A, B, C (GHz): 2.16535, 1.67495, 1.04996
Dipole moment mu (Debye): 2.469
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1173.3757
Zero-point vibrational energy (Hartree): 0.171421
Internal energy at 0 K (Hartree): -403.126814
Internal energy at 298.15 K (Hartree): -403.118177
Enthalpy at 298.15 K (Hartree): -403.117233
Free energy at 298.15 K (Hartree): -403.159923
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1912.6267242031
Atomization energy at 298.15 K (kcal/mol): -1924.9823764131
Atomization enthalpy at 298.15 K (kcal/mol): -1936.244280436
Atomization free energy at 298.15 K (kcal/mol): -1777.1544337021