Molecule SMILES: CCNC1=NCC2OC12
Rotational constants A, B, C (GHz): 4.57733, 0.91655, 0.81259
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1449.8636
Zero-point vibrational energy (Hartree): 0.160057
Internal energy at 0 K (Hartree): -419.200529
Internal energy at 298.15 K (Hartree): -419.191918
Enthalpy at 298.15 K (Hartree): -419.190973
Free energy at 298.15 K (Hartree): -419.234548
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1810.279378794
Atomization energy at 298.15 K (kcal/mol): -1821.762165985
Atomization enthalpy at 298.15 K (kcal/mol): -1832.430446494
Atomization free energy at 298.15 K (kcal/mol): -1681.75549545