Molecule SMILES: O=CN1CC=CC2CC12
Rotational constants A, B, C (GHz): 2.99102, 1.46186, 1.06925
Dipole moment mu (Debye): 3.8026
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1114.8715
Zero-point vibrational energy (Hartree): 0.149704
Internal energy at 0 K (Hartree): -401.96862
Internal energy at 298.15 K (Hartree): -401.960928
Enthalpy at 298.15 K (Hartree): -401.959984
Free energy at 298.15 K (Hartree): -402.001215
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1813.701185371
Atomization energy at 298.15 K (kcal/mol): -1824.8727280981
Atomization enthalpy at 298.15 K (kcal/mol): -1834.948640111
Atomization free energy at 298.15 K (kcal/mol): -1691.277317016