Molecule SMILES: CC12CC1(OCO2)C#N
Rotational constants A, B, C (GHz): 2.57296, 1.64865, 1.24767
Dipole moment mu (Debye): 3.9419
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1017.6697
Zero-point vibrational energy (Hartree): 0.12356
Internal energy at 0 K (Hartree): -437.875854
Internal energy at 298.15 K (Hartree): -437.867781
Enthalpy at 298.15 K (Hartree): -437.866837
Free energy at 298.15 K (Hartree): -437.908334
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1619.1564526281
Atomization energy at 298.15 K (kcal/mol): -1628.311181429
Atomization enthalpy at 298.15 K (kcal/mol): -1637.201101432
Atomization free energy at 298.15 K (kcal/mol): -1509.7753588381