Molecule SMILES: N=C1CCC2NC2CO1
Rotational constants A, B, C (GHz): 3.21833, 1.37397, 1.05005
Dipole moment mu (Debye): 3.2871
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1140.0189
Zero-point vibrational energy (Hartree): 0.162401
Internal energy at 0 K (Hartree): -419.191339
Internal energy at 298.15 K (Hartree): -419.183608
Enthalpy at 298.15 K (Hartree): -419.182664
Free energy at 298.15 K (Hartree): -419.223719
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1804.512571084
Atomization energy at 298.15 K (kcal/mol): -1816.547566195
Atomization enthalpy at 298.15 K (kcal/mol): -1827.216474213
Atomization free energy at 298.15 K (kcal/mol): -1674.960200489