Molecule SMILES: CC12C3C4CN1C2C34O
Rotational constants A, B, C (GHz): 2.8934, 1.72486, 1.4337
Dipole moment mu (Debye): 1.1487
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 969.8315
Zero-point vibrational energy (Hartree): 0.147956
Internal energy at 0 K (Hartree): -401.88972
Internal energy at 298.15 K (Hartree): -401.882301
Enthalpy at 298.15 K (Hartree): -401.881357
Free energy at 298.15 K (Hartree): -401.921007
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1764.190725271
Atomization energy at 298.15 K (kcal/mol): -1775.533577955
Atomization enthalpy at 298.15 K (kcal/mol): -1785.609489968
Atomization free energy at 298.15 K (kcal/mol): -1640.946075144