Molecule SMILES: Cc1c(ocn1)C2CC2
Rotational constants A, B, C (GHz): 3.03123, 1.31346, 0.99405
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1211.8211
Zero-point vibrational energy (Hartree): 0.148492
Internal energy at 0 K (Hartree): -401.979073
Internal energy at 298.15 K (Hartree): -401.970791
Enthalpy at 298.15 K (Hartree): -401.969847
Free energy at 298.15 K (Hartree): -402.012591
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1820.2605369481
Atomization energy at 298.15 K (kcal/mol): -1831.061849365
Atomization enthalpy at 298.15 K (kcal/mol): -1841.137761378
Atomization free energy at 298.15 K (kcal/mol): -1698.4158594