Molecule SMILES: CN1C2CC1C2OC=O
Rotational constants A, B, C (GHz): 3.32674, 1.09713, 0.91471
Dipole moment mu (Debye): 3.2415
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1279.1936
Zero-point vibrational energy (Hartree): 0.14635
Internal energy at 0 K (Hartree): -439.016883
Internal energy at 298.15 K (Hartree): -439.00842
Enthalpy at 298.15 K (Hartree): -439.007476
Free energy at 298.15 K (Hartree): -439.050848
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1707.3107994751
Atomization energy at 298.15 K (kcal/mol): -1717.9979052541
Atomization enthalpy at 298.15 K (kcal/mol): -1728.073817267
Atomization free energy at 298.15 K (kcal/mol): -1585.490594778