Molecule SMILES: CC12CN1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.63815, 1.48054, 1.2548
Dipole moment mu (Debye): 2.0933
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1108.4695
Zero-point vibrational energy (Hartree): 0.16965
Internal energy at 0 K (Hartree): -403.090065
Internal energy at 298.15 K (Hartree): -403.081181
Enthalpy at 298.15 K (Hartree): -403.080237
Free energy at 298.15 K (Hartree): -403.12308
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1889.566395962
Atomization energy at 298.15 K (kcal/mol): -1901.7670534491
Atomization enthalpy at 298.15 K (kcal/mol): -1913.028957472
Atomization free energy at 298.15 K (kcal/mol): -1754.0351196151