Molecule SMILES: CCC1(O)CC1C#N
Rotational constants A, B, C (GHz): 3.20948, 1.46576, 1.2033
Dipole moment mu (Debye): 4.6112
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1040.584
Zero-point vibrational energy (Hartree): 0.140609
Internal energy at 0 K (Hartree): -363.868668
Internal energy at 298.15 K (Hartree): -363.859966
Enthalpy at 298.15 K (Hartree): -363.859022
Free energy at 298.15 K (Hartree): -363.90177
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1654.8284567511
Atomization energy at 298.15 K (kcal/mol): -1664.477035135
Atomization enthalpy at 298.15 K (kcal/mol): -1673.960578652
Atomization free energy at 298.15 K (kcal/mol): -1541.849853864