Molecule SMILES: O=C1C=CC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.88874, 1.21512, 1.10264
Dipole moment mu (Debye): 2.8053
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1071.9235
Zero-point vibrational energy (Hartree): 0.102027
Internal energy at 0 K (Hartree): -399.578754
Internal energy at 298.15 K (Hartree): -399.571619
Enthalpy at 298.15 K (Hartree): -399.570675
Free energy at 298.15 K (Hartree): -399.610437
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1569.7420014051
Atomization energy at 298.15 K (kcal/mol): -1577.7088556691
Atomization enthalpy at 298.15 K (kcal/mol): -1585.412783662
Atomization free energy at 298.15 K (kcal/mol): -1473.487768386