Molecule SMILES: CCC1(CC#N)OC1C
Rotational constants A, B, C (GHz): 2.49968, 1.15468, 0.91129
Dipole moment mu (Debye): 4.9732
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1342.583
Zero-point vibrational energy (Hartree): 0.168564
Internal energy at 0 K (Hartree): -403.15723
Internal energy at 298.15 K (Hartree): -403.147081
Enthalpy at 298.15 K (Hartree): -403.146137
Free energy at 298.15 K (Hartree): -403.192964
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -1931.7130379471
Atomization energy at 298.15 K (kcal/mol): -1943.1198965491
Atomization enthalpy at 298.15 K (kcal/mol): -1954.381800572
Atomization free energy at 298.15 K (kcal/mol): -1797.8879585711