Molecule SMILES: O=C1CC2CCN2C1=O
Rotational constants A, B, C (GHz): 2.94066, 1.61855, 1.123
Dipole moment mu (Debye): 5.9012
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1043.2966
Zero-point vibrational energy (Hartree): 0.12574
Internal energy at 0 K (Hartree): -437.914655
Internal energy at 298.15 K (Hartree): -437.907272
Enthalpy at 298.15 K (Hartree): -437.906328
Free energy at 298.15 K (Hartree): -437.946976
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1643.5044293371
Atomization energy at 298.15 K (kcal/mol): -1653.0921393481
Atomization enthalpy at 298.15 K (kcal/mol): -1661.982059351
Atomization free energy at 298.15 K (kcal/mol): -1534.023561616