Molecule SMILES: C1CN1CC2=CCOC2
Rotational constants A, B, C (GHz): 4.45552, 0.86493, 0.82746
Dipole moment mu (Debye): 2.6588
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1459.3541
Zero-point vibrational energy (Hartree): 0.171237
Internal energy at 0 K (Hartree): -403.112683
Internal energy at 298.15 K (Hartree): -403.103989
Enthalpy at 298.15 K (Hartree): -403.103044
Free energy at 298.15 K (Hartree): -403.147323
Heat capacity at 298.15 K (cal/mol K): 31.619
Atomization energy at 0 K (kcal/mol): -1903.759394524
Atomization energy at 298.15 K (kcal/mol): -1916.0792787211
Atomization enthalpy at 298.15 K (kcal/mol): -1927.340555235
Atomization free energy at 298.15 K (kcal/mol): -1769.247820302