Molecule SMILES: c1cn2c(c1O)NCC2
Rotational constants A, B, C (GHz): 3.09743, 1.60744, 1.08449
Dipole moment mu (Debye): 3.5201
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1072.2975
Zero-point vibrational energy (Hartree): 0.139396
Internal energy at 0 K (Hartree): -418.025144
Internal energy at 298.15 K (Hartree): -418.017639
Enthalpy at 298.15 K (Hartree): -418.016695
Free energy at 298.15 K (Hartree): -418.056997
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1700.5663327431
Atomization energy at 298.15 K (kcal/mol): -1710.9660394
Atomization enthalpy at 298.15 K (kcal/mol): -1720.448955408
Atomization free energy at 298.15 K (kcal/mol): -1584.0542266771