Molecule SMILES: N=C1NC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.8047, 1.62255, 1.17645
Dipole moment mu (Debye): 5.8871
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1046.6808
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -418.024533
Internal energy at 298.15 K (Hartree): -418.01683
Enthalpy at 298.15 K (Hartree): -418.015886
Free energy at 298.15 K (Hartree): -418.057466
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1700.182924744
Atomization energy at 298.15 K (kcal/mol): -1710.4583846191
Atomization enthalpy at 298.15 K (kcal/mol): -1719.941300627
Atomization free energy at 298.15 K (kcal/mol): -1584.348528398