Molecule SMILES: CC1=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.85556, 1.95895, 1.41573
Dipole moment mu (Debye): 4.9909
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 866.2581
Zero-point vibrational energy (Hartree): 0.119534
Internal energy at 0 K (Hartree): -362.680186
Internal energy at 298.15 K (Hartree): -362.673313
Enthalpy at 298.15 K (Hartree): -362.672369
Free energy at 298.15 K (Hartree): -362.711175
Heat capacity at 298.15 K (cal/mol K): 25.93
Atomization energy at 0 K (kcal/mol): -1536.896925327
Atomization energy at 298.15 K (kcal/mol): -1545.9161121841
Atomization enthalpy at 298.15 K (kcal/mol): -1554.213663691
Atomization free energy at 298.15 K (kcal/mol): -1435.9633576951