Molecule SMILES: O=C1C2CC(C2)C11CN1
Rotational constants A, B, C (GHz): 2.64024, 1.82663, 1.42429
Dipole moment mu (Debye): 2.4104
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 963.5291
Zero-point vibrational energy (Hartree): 0.15035
Internal energy at 0 K (Hartree): -401.929261
Internal energy at 298.15 K (Hartree): -401.922217
Enthalpy at 298.15 K (Hartree): -401.921273
Free energy at 298.15 K (Hartree): -401.960571
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1789.0030586401
Atomization energy at 298.15 K (kcal/mol): -1800.5812271991
Atomization enthalpy at 298.15 K (kcal/mol): -1810.657139212
Atomization free energy at 298.15 K (kcal/mol): -1665.77284122