Molecule SMILES: CN1CC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 3.17102, 1.24842, 0.99501
Dipole moment mu (Debye): 3.6013
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1238.007
Zero-point vibrational energy (Hartree): 0.171895
Internal energy at 0 K (Hartree): -403.186572
Internal energy at 298.15 K (Hartree): -403.177891
Enthalpy at 298.15 K (Hartree): -403.176946
Free energy at 298.15 K (Hartree): -403.220064
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1950.1254070251
Atomization energy at 298.15 K (kcal/mol): -1962.453448839
Atomization enthalpy at 298.15 K (kcal/mol): -1973.714725353
Atomization free energy at 298.15 K (kcal/mol): -1814.893452471