Molecule SMILES: C1CC12CC(=O)C=CN2
Rotational constants A, B, C (GHz): 2.91479, 1.45248, 1.10351
Dipole moment mu (Debye): 5.3212
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1110.1538
Zero-point vibrational energy (Hartree): 0.149086
Internal energy at 0 K (Hartree): -401.97233
Internal energy at 298.15 K (Hartree): -401.964513
Enthalpy at 298.15 K (Hartree): -401.963569
Free energy at 298.15 K (Hartree): -402.004526
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1816.0292437611
Atomization energy at 298.15 K (kcal/mol): -1827.122347863
Atomization enthalpy at 298.15 K (kcal/mol): -1837.198259876
Atomization free energy at 298.15 K (kcal/mol): -1693.354999315