Molecule SMILES: CC1(OC1CO)C1CN1
Rotational constants A, B, C (GHz): 3.29285, 1.00289, 0.86497
Dipole moment mu (Debye): 2.3459
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1382.9061
Zero-point vibrational energy (Hartree): 0.169714
Internal energy at 0 K (Hartree): -440.233859
Internal energy at 298.15 K (Hartree): -440.224227
Enthalpy at 298.15 K (Hartree): -440.223283
Free energy at 298.15 K (Hartree): -440.268715
Heat capacity at 298.15 K (cal/mol K): 35.235
Atomization energy at 0 K (kcal/mol): -1843.1225723451
Atomization energy at 298.15 K (kcal/mol): -1854.8532255911
Atomization enthalpy at 298.15 K (kcal/mol): -1866.115129614
Atomization free energy at 298.15 K (kcal/mol): -1708.490516395