Molecule SMILES: CC12CC3(C1)OC=NC23
Rotational constants A, B, C (GHz): 3.6419, 1.5467, 1.33637
Dipole moment mu (Debye): 1.7117
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 991.485
Zero-point vibrational energy (Hartree): 0.149145
Internal energy at 0 K (Hartree): -401.878674
Internal energy at 298.15 K (Hartree): -401.871695
Enthalpy at 298.15 K (Hartree): -401.87075
Free energy at 298.15 K (Hartree): -401.909597
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1757.2592608571
Atomization energy at 298.15 K (kcal/mol): -1768.8782175011
Atomization enthalpy at 298.15 K (kcal/mol): -1778.953502005
Atomization free energy at 298.15 K (kcal/mol): -1633.7861974541