Molecule SMILES: CCN=C1OC2CNC12
Rotational constants A, B, C (GHz): 5.11089, 0.8897, 0.83417
Dipole moment mu (Debye): 3.0058
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1450.9553
Zero-point vibrational energy (Hartree): 0.159665
Internal energy at 0 K (Hartree): -419.166073
Internal energy at 298.15 K (Hartree): -419.157451
Enthalpy at 298.15 K (Hartree): -419.156507
Free energy at 298.15 K (Hartree): -419.200383
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1788.65792869
Atomization energy at 298.15 K (kcal/mol): -1800.133813282
Atomization enthalpy at 298.15 K (kcal/mol): -1810.8027213
Atomization free energy at 298.15 K (kcal/mol): -1660.316650465