Molecule SMILES: Cc1cocc1N2CC2
Rotational constants A, B, C (GHz): 2.82792, 1.44626, 1.00985
Dipole moment mu (Debye): 1.4749
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1171.8131
Zero-point vibrational energy (Hartree): 0.148147
Internal energy at 0 K (Hartree): -401.943515
Internal energy at 298.15 K (Hartree): -401.935256
Enthalpy at 298.15 K (Hartree): -401.934311
Free energy at 298.15 K (Hartree): -401.976638
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1797.9475719261
Atomization energy at 298.15 K (kcal/mol): -1808.76331705
Atomization enthalpy at 298.15 K (kcal/mol): -1818.838601554
Atomization free energy at 298.15 K (kcal/mol): -1675.855028323