Molecule SMILES: CC1(O)CC1(N)CC#N
Rotational constants A, B, C (GHz): 3.21609, 1.06119, 0.93427
Dipole moment mu (Debye): 4.8611
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1294.8184
Zero-point vibrational energy (Hartree): 0.157019
Internal energy at 0 K (Hartree): -419.201397
Internal energy at 298.15 K (Hartree): -419.191264
Enthalpy at 298.15 K (Hartree): -419.19032
Free energy at 298.15 K (Hartree): -419.236206
Heat capacity at 298.15 K (cal/mol K): 37.43
Atomization energy at 0 K (kcal/mol): -1810.824056606
Atomization energy at 298.15 K (kcal/mol): -1821.3517750991
Atomization enthalpy at 298.15 K (kcal/mol): -1832.020683117
Atomization free energy at 298.15 K (kcal/mol): -1682.795905372