Molecule SMILES: O=CNCC1CC2NC12
Rotational constants A, B, C (GHz): 4.36422, 0.86168, 0.85667
Dipole moment mu (Debye): 3.1345
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1401.4251
Zero-point vibrational energy (Hartree): 0.160496
Internal energy at 0 K (Hartree): -419.182908
Internal energy at 298.15 K (Hartree): -419.174248
Enthalpy at 298.15 K (Hartree): -419.173303
Free energy at 298.15 K (Hartree): -419.217517
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1799.222042705
Atomization energy at 298.15 K (kcal/mol): -1810.674081955
Atomization enthalpy at 298.15 K (kcal/mol): -1821.342362464
Atomization free energy at 298.15 K (kcal/mol): -1671.068389671