Molecule SMILES: OCC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 3.46936, 1.27121, 0.99234
Dipole moment mu (Debye): 3.3551
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1163.4072
Zero-point vibrational energy (Hartree): 0.138536
Internal energy at 0 K (Hartree): -417.99908
Internal energy at 298.15 K (Hartree): -417.991338
Enthalpy at 298.15 K (Hartree): -417.990394
Free energy at 298.15 K (Hartree): -418.032023
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1684.210938167
Atomization energy at 298.15 K (kcal/mol): -1694.461925191
Atomization enthalpy at 298.15 K (kcal/mol): -1703.944841199
Atomization free energy at 298.15 K (kcal/mol): -1568.382816911