Molecule SMILES: CC(=O)CC12CCC1N2
Rotational constants A, B, C (GHz): 3.42085, 1.08868, 0.95038
Dipole moment mu (Debye): 2.1212
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1298.0982
Zero-point vibrational energy (Hartree): 0.170187
Internal energy at 0 K (Hartree): -403.13158
Internal energy at 298.15 K (Hartree): -403.122526
Enthalpy at 298.15 K (Hartree): -403.121582
Free energy at 298.15 K (Hartree): -403.16634
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1915.6174320971
Atomization energy at 298.15 K (kcal/mol): -1927.711413054
Atomization enthalpy at 298.15 K (kcal/mol): -1938.973317077
Atomization free energy at 298.15 K (kcal/mol): -1781.181158955