Molecule SMILES: CC1NC11CNCC1=O
Rotational constants A, B, C (GHz): 2.62031, 1.4406, 1.08862
Dipole moment mu (Debye): 1.1341
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1158.379
Zero-point vibrational energy (Hartree): 0.160682
Internal energy at 0 K (Hartree): -419.204316
Internal energy at 298.15 K (Hartree): -419.195777
Enthalpy at 298.15 K (Hartree): -419.194833
Free energy at 298.15 K (Hartree): -419.237599
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1812.655755377
Atomization energy at 298.15 K (kcal/mol): -1824.1837232161
Atomization enthalpy at 298.15 K (kcal/mol): -1834.852631234
Atomization free energy at 298.15 K (kcal/mol): -1683.670025409