Molecule SMILES: CC1C2OCC3(C)C2N13
Rotational constants A, B, C (GHz): 2.70023, 1.6629, 1.48297
Dipole moment mu (Debye): 0.5577
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1011.1487
Zero-point vibrational energy (Hartree): 0.171538
Internal energy at 0 K (Hartree): -403.109633
Internal energy at 298.15 K (Hartree): -403.101576
Enthalpy at 298.15 K (Hartree): -403.100631
Free energy at 298.15 K (Hartree): -403.141752
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1901.845492074
Atomization energy at 298.15 K (kcal/mol): -1914.5650995041
Atomization enthalpy at 298.15 K (kcal/mol): -1925.826376018
Atomization free energy at 298.15 K (kcal/mol): -1765.751967663