Molecule SMILES: c1cnoc1CN2CC2
Rotational constants A, B, C (GHz): 4.95865, 0.98495, 0.88617
Dipole moment mu (Debye): 2.5447
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1303.0845
Zero-point vibrational energy (Hartree): 0.136947
Internal energy at 0 K (Hartree): -417.965267
Internal energy at 298.15 K (Hartree): -417.957478
Enthalpy at 298.15 K (Hartree): -417.956534
Free energy at 298.15 K (Hartree): -417.999063
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1662.99297635
Atomization energy at 298.15 K (kcal/mol): -1673.214470451
Atomization enthalpy at 298.15 K (kcal/mol): -1682.697386459
Atomization free energy at 298.15 K (kcal/mol): -1547.700120271