Molecule SMILES: CC1(CC2CC12)OC=N
Rotational constants A, B, C (GHz): 3.65987, 1.07733, 0.99382
Dipole moment mu (Debye): 3.3814
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1270.3399
Zero-point vibrational energy (Hartree): 0.170134
Internal energy at 0 K (Hartree): -403.117267
Internal energy at 298.15 K (Hartree): -403.108504
Enthalpy at 298.15 K (Hartree): -403.10756
Free energy at 298.15 K (Hartree): -403.15062
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1906.6358957801
Atomization energy at 298.15 K (kcal/mol): -1918.9124818561
Atomization enthalpy at 298.15 K (kcal/mol): -1930.174385879
Atomization free energy at 298.15 K (kcal/mol): -1771.3167174751