Molecule SMILES: CCC1NC11COC1=N
Rotational constants A, B, C (GHz): 3.63661, 0.97866, 0.87224
Dipole moment mu (Debye): 1.6956
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1387.4608
Zero-point vibrational energy (Hartree): 0.15936
Internal energy at 0 K (Hartree): -419.184087
Internal energy at 298.15 K (Hartree): -419.175171
Enthalpy at 298.15 K (Hartree): -419.174227
Free energy at 298.15 K (Hartree): -419.218227
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1799.961875816
Atomization energy at 298.15 K (kcal/mol): -1811.253272762
Atomization enthalpy at 298.15 K (kcal/mol): -1821.92218078
Atomization free energy at 298.15 K (kcal/mol): -1671.513921061