Molecule SMILES: c1coc(n1)CC2CC2
Rotational constants A, B, C (GHz): 4.80202, 0.9638, 0.86472
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1350.1095
Zero-point vibrational energy (Hartree): 0.149184
Internal energy at 0 K (Hartree): -401.97069
Internal energy at 298.15 K (Hartree): -401.962727
Enthalpy at 298.15 K (Hartree): -401.961783
Free energy at 298.15 K (Hartree): -402.004779
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1815.000129001
Atomization energy at 298.15 K (kcal/mol): -1826.001616789
Atomization enthalpy at 298.15 K (kcal/mol): -1836.077528802
Atomization free energy at 298.15 K (kcal/mol): -1693.5137590921