Molecule SMILES: CC(=O)C1=CCN2CC12
Rotational constants A, B, C (GHz): 3.35933, 1.26126, 0.98889
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1198.0143
Zero-point vibrational energy (Hartree): 0.147515
Internal energy at 0 K (Hartree): -401.949459
Internal energy at 298.15 K (Hartree): -401.941276
Enthalpy at 298.15 K (Hartree): -401.940332
Free energy at 298.15 K (Hartree): -401.982618
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1801.6774854221
Atomization energy at 298.15 K (kcal/mol): -1812.54092123
Atomization enthalpy at 298.15 K (kcal/mol): -1822.616833243
Atomization free energy at 298.15 K (kcal/mol): -1679.607532143