Molecule SMILES: O=CC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.4034, 0.89132, 0.83653
Dipole moment mu (Debye): 2.1711
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1322.7761
Zero-point vibrational energy (Hartree): 0.123999
Internal energy at 0 K (Hartree): -400.7412
Internal energy at 298.15 K (Hartree): -400.733042
Enthalpy at 298.15 K (Hartree): -400.732098
Free energy at 298.15 K (Hartree): -400.774654
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1671.3357085051
Atomization energy at 298.15 K (kcal/mol): -1680.4377265501
Atomization enthalpy at 298.15 K (kcal/mol): -1689.327646553
Atomization free energy at 298.15 K (kcal/mol): -1562.821832153