Molecule SMILES: CC1C2N1CCOC2=N
Rotational constants A, B, C (GHz): 2.18701, 1.87558, 1.33614
Dipole moment mu (Debye): 2.5441
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1030.3412
Zero-point vibrational energy (Hartree): 0.161115
Internal energy at 0 K (Hartree): -419.192334
Internal energy at 298.15 K (Hartree): -419.184302
Enthalpy at 298.15 K (Hartree): -419.183358
Free energy at 298.15 K (Hartree): -419.225
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1805.1369425391
Atomization energy at 298.15 K (kcal/mol): -1816.9830574411
Atomization enthalpy at 298.15 K (kcal/mol): -1827.651965459
Atomization free energy at 298.15 K (kcal/mol): -1675.7640395181