Molecule SMILES: O=C1CC23CC2(CN3)O1
Rotational constants A, B, C (GHz): 3.60011, 1.4701, 1.39717
Dipole moment mu (Debye): 2.7005
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 953.1194
Zero-point vibrational energy (Hartree): 0.125711
Internal energy at 0 K (Hartree): -437.857018
Internal energy at 298.15 K (Hartree): -437.850207
Enthalpy at 298.15 K (Hartree): -437.849263
Free energy at 298.15 K (Hartree): -437.888135
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1607.3366931041
Atomization energy at 298.15 K (kcal/mol): -1617.2833382631
Atomization enthalpy at 298.15 K (kcal/mol): -1626.173258266
Atomization free energy at 298.15 K (kcal/mol): -1497.100304547