Molecule SMILES: c1c(non1)NC2CC2
Rotational constants A, B, C (GHz): 5.39447, 0.94556, 0.83221
Dipole moment mu (Debye): 4.8254
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1328.8139
Zero-point vibrational energy (Hartree): 0.12529
Internal energy at 0 K (Hartree): -434.003672
Internal energy at 298.15 K (Hartree): -433.996007
Enthalpy at 298.15 K (Hartree): -433.995063
Free energy at 298.15 K (Hartree): -434.036831
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1538.488288151
Atomization energy at 298.15 K (kcal/mol): -1547.8984131151
Atomization enthalpy at 298.15 K (kcal/mol): -1556.788333118
Atomization free energy at 298.15 K (kcal/mol): -1429.173082806