Molecule SMILES: CC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 3.8866, 1.80708, 1.57129
Dipole moment mu (Debye): 4.1306
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 842.3993
Zero-point vibrational energy (Hartree): 0.117944
Internal energy at 0 K (Hartree): -362.630264
Internal energy at 298.15 K (Hartree): -362.623008
Enthalpy at 298.15 K (Hartree): -362.622064
Free energy at 298.15 K (Hartree): -362.661459
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1505.5704210291
Atomization energy at 298.15 K (kcal/mol): -1514.349271939
Atomization enthalpy at 298.15 K (kcal/mol): -1522.646823446
Atomization free energy at 298.15 K (kcal/mol): -1404.766120251