Molecule SMILES: CC1=C2CCN2C(=O)N1
Rotational constants A, B, C (GHz): 2.17998, 1.90397, 1.03936
Dipole moment mu (Debye): 4.4312
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1125.1347
Zero-point vibrational energy (Hartree): 0.137408
Internal energy at 0 K (Hartree): -418.037487
Internal energy at 298.15 K (Hartree): -418.029227
Enthalpy at 298.15 K (Hartree): -418.028283
Free energy at 298.15 K (Hartree): -418.070676
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1708.3116763301
Atomization energy at 298.15 K (kcal/mol): -1718.2376136921
Atomization enthalpy at 298.15 K (kcal/mol): -1727.7205297
Atomization free energy at 298.15 K (kcal/mol): -1592.637922288