Molecule SMILES: COC1(C)CCC(=N)O1
Rotational constants A, B, C (GHz): 2.55861, 1.33502, 1.20649
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1161.5865
Zero-point vibrational energy (Hartree): 0.170141
Internal energy at 0 K (Hartree): -440.316882
Internal energy at 298.15 K (Hartree): -440.307664
Enthalpy at 298.15 K (Hartree): -440.306719
Free energy at 298.15 K (Hartree): -440.350793
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1895.2202520521
Atomization energy at 298.15 K (kcal/mol): -1907.210694024
Atomization enthalpy at 298.15 K (kcal/mol): -1918.471970538
Atomization free energy at 298.15 K (kcal/mol): -1759.9952000971