Molecule SMILES: CC12C3CCC1(O)CN23
Rotational constants A, B, C (GHz): 2.12892, 2.02703, 1.55973
Dipole moment mu (Debye): 2.3049
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 980.6345
Zero-point vibrational energy (Hartree): 0.171525
Internal energy at 0 K (Hartree): -403.120553
Internal energy at 298.15 K (Hartree): -403.112352
Enthalpy at 298.15 K (Hartree): -403.111408
Free energy at 298.15 K (Hartree): -403.152604
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1908.697890354
Atomization energy at 298.15 K (kcal/mol): -1921.3271364881
Atomization enthalpy at 298.15 K (kcal/mol): -1932.589040511
Atomization free energy at 298.15 K (kcal/mol): -1772.5616953311