Molecule SMILES: CCn1cnc(c1O)N
Rotational constants A, B, C (GHz): 3.03899, 1.29447, 0.98318
Dipole moment mu (Debye): 1.8625
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1219.4928
Zero-point vibrational energy (Hartree): 0.148948
Internal energy at 0 K (Hartree): -435.301028
Internal energy at 298.15 K (Hartree): -435.291897
Enthalpy at 298.15 K (Hartree): -435.290953
Free energy at 298.15 K (Hartree): -435.335127
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1724.739234441
Atomization energy at 298.15 K (kcal/mol): -1735.006536699
Atomization enthalpy at 298.15 K (kcal/mol): -1745.082448712
Atomization free energy at 298.15 K (kcal/mol): -1602.642925784