Molecule SMILES: c1c(ocn1)CN2CC2
Rotational constants A, B, C (GHz): 5.12173, 0.97584, 0.87186
Dipole moment mu (Debye): 2.5516
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1310.9157
Zero-point vibrational energy (Hartree): 0.137602
Internal energy at 0 K (Hartree): -418.000015
Internal energy at 298.15 K (Hartree): -417.992317
Enthalpy at 298.15 K (Hartree): -417.991372
Free energy at 298.15 K (Hartree): -418.03338
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1684.7976590821
Atomization energy at 298.15 K (kcal/mol): -1695.0762565021
Atomization enthalpy at 298.15 K (kcal/mol): -1704.558545001
Atomization free energy at 298.15 K (kcal/mol): -1569.2343466241