Molecule SMILES: OC1CC2C3C4C1C4N23
Rotational constants A, B, C (GHz): 3.05992, 1.84368, 1.51283
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 911.2057
Zero-point vibrational energy (Hartree): 0.150112
Internal energy at 0 K (Hartree): -401.872239
Internal energy at 298.15 K (Hartree): -401.865432
Enthalpy at 298.15 K (Hartree): -401.864488
Free energy at 298.15 K (Hartree): -401.903351
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1753.221240442
Atomization energy at 298.15 K (kcal/mol): -1764.9481286341
Atomization enthalpy at 298.15 K (kcal/mol): -1775.024040647
Atomization free energy at 298.15 K (kcal/mol): -1629.86677624