Molecule SMILES: OC1CN2C(CC12)C#C
Rotational constants A, B, C (GHz): 4.23948, 1.0696, 0.98375
Dipole moment mu (Debye): 2.1998
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1224.261
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -401.85672
Internal energy at 298.15 K (Hartree): -401.848281
Enthalpy at 298.15 K (Hartree): -401.847337
Free energy at 298.15 K (Hartree): -401.890496
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1743.482928271
Atomization energy at 298.15 K (kcal/mol): -1754.185721775
Atomization enthalpy at 298.15 K (kcal/mol): -1764.261633788
Atomization free energy at 298.15 K (kcal/mol): -1621.800148045