Molecule SMILES: c1cn2c(n1)OCC=C2
Rotational constants A, B, C (GHz): 3.8358, 1.72162, 1.21227
Dipole moment mu (Debye): 4.3494
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 958.1688
Zero-point vibrational energy (Hartree): 0.116176
Internal energy at 0 K (Hartree): -416.8446
Internal energy at 298.15 K (Hartree): -416.838092
Enthalpy at 298.15 K (Hartree): -416.837148
Free energy at 298.15 K (Hartree): -416.875531
Heat capacity at 298.15 K (cal/mol K): 25.601
Atomization energy at 0 K (kcal/mol): -1587.6159677611
Atomization energy at 298.15 K (kcal/mol): -1596.864195403
Atomization enthalpy at 298.15 K (kcal/mol): -1605.161119401
Atomization free energy at 298.15 K (kcal/mol): -1483.8962601691