Molecule SMILES: CC12C3C4N1CC2C34O
Rotational constants A, B, C (GHz): 3.15333, 1.67413, 1.51483
Dipole moment mu (Debye): 1.0077
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 944.6259
Zero-point vibrational energy (Hartree): 0.147575
Internal energy at 0 K (Hartree): -401.852687
Internal energy at 298.15 K (Hartree): -401.845337
Enthalpy at 298.15 K (Hartree): -401.844393
Free energy at 298.15 K (Hartree): -401.883837
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1740.952184474
Atomization energy at 298.15 K (kcal/mol): -1752.338335279
Atomization enthalpy at 298.15 K (kcal/mol): -1762.414247292
Atomization free energy at 298.15 K (kcal/mol): -1617.6215656141