Molecule SMILES: CC12CCC1(C)N2C=O
Rotational constants A, B, C (GHz): 2.33579, 1.46289, 1.2408
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1134.4168
Zero-point vibrational energy (Hartree): 0.169012
Internal energy at 0 K (Hartree): -403.141396
Internal energy at 298.15 K (Hartree): -403.13201
Enthalpy at 298.15 K (Hartree): -403.131066
Free energy at 298.15 K (Hartree): -403.17515
Heat capacity at 298.15 K (cal/mol K): 34.835
Atomization energy at 0 K (kcal/mol): -1921.7770604411
Atomization energy at 298.15 K (kcal/mol): -1933.6627084101
Atomization enthalpy at 298.15 K (kcal/mol): -1944.924612433
Atomization free energy at 298.15 K (kcal/mol): -1786.7095132451