Molecule SMILES: CC12CCC3N1CC23O
Rotational constants A, B, C (GHz): 2.09063, 1.97934, 1.67719
Dipole moment mu (Debye): 1.4454
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 969.8835
Zero-point vibrational energy (Hartree): 0.171845
Internal energy at 0 K (Hartree): -403.10144
Internal energy at 298.15 K (Hartree): -403.093426
Enthalpy at 298.15 K (Hartree): -403.092482
Free energy at 298.15 K (Hartree): -403.133325
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1896.7043108371
Atomization energy at 298.15 K (kcal/mol): -1909.4509011541
Atomization enthalpy at 298.15 K (kcal/mol): -1920.712805177
Atomization free energy at 298.15 K (kcal/mol): -1760.4639493201