Molecule SMILES: CN1CC2(O)CC=CC12
Rotational constants A, B, C (GHz): 2.49744, 1.61865, 1.22969
Dipole moment mu (Debye): 1.1401
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1096.2884
Zero-point vibrational energy (Hartree): 0.170814
Internal energy at 0 K (Hartree): -403.12809
Internal energy at 298.15 K (Hartree): -403.11961
Enthalpy at 298.15 K (Hartree): -403.118665
Free energy at 298.15 K (Hartree): -403.160976
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1913.427425687
Atomization energy at 298.15 K (kcal/mol): -1925.8815968101
Atomization enthalpy at 298.15 K (kcal/mol): -1937.142873324
Atomization free energy at 298.15 K (kcal/mol): -1777.815200679