Molecule SMILES: CC12C3CC(N13)C2(C)O
Rotational constants A, B, C (GHz): 2.22951, 1.95438, 1.49105
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 998.4372
Zero-point vibrational energy (Hartree): 0.169847
Internal energy at 0 K (Hartree): -403.097041
Internal energy at 298.15 K (Hartree): -403.088376
Enthalpy at 298.15 K (Hartree): -403.087432
Free energy at 298.15 K (Hartree): -403.129451
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1893.943898746
Atomization energy at 298.15 K (kcal/mol): -1906.281980704
Atomization enthalpy at 298.15 K (kcal/mol): -1917.543884727
Atomization free energy at 298.15 K (kcal/mol): -1758.0329794541