Molecule SMILES: N=C1OC2CC1NCC2
Rotational constants A, B, C (GHz): 2.54429, 1.79347, 1.59099
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 947.7084
Zero-point vibrational energy (Hartree): 0.164544
Internal energy at 0 K (Hartree): -419.232319
Internal energy at 298.15 K (Hartree): -419.225426
Enthalpy at 298.15 K (Hartree): -419.224482
Free energy at 298.15 K (Hartree): -419.263335
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1830.2278899041
Atomization energy at 298.15 K (kcal/mol): -1842.788737557
Atomization enthalpy at 298.15 K (kcal/mol): -1853.457645575
Atomization free energy at 298.15 K (kcal/mol): -1699.819597033