Molecule SMILES: CN=C1OC2CNC12C
Rotational constants A, B, C (GHz): 2.87511, 1.35158, 1.12096
Dipole moment mu (Debye): 2.9701
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1173.8113
Zero-point vibrational energy (Hartree): 0.158622
Internal energy at 0 K (Hartree): -419.173066
Internal energy at 298.15 K (Hartree): -419.164028
Enthalpy at 298.15 K (Hartree): -419.163084
Free energy at 298.15 K (Hartree): -419.207007
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1793.046099127
Atomization energy at 298.15 K (kcal/mol): -1804.260939975
Atomization enthalpy at 298.15 K (kcal/mol): -1814.929847993
Atomization free energy at 298.15 K (kcal/mol): -1664.473270081