Molecule SMILES: N#CC12CC1N=COC2
Rotational constants A, B, C (GHz): 3.52037, 1.38148, 1.1694
Dipole moment mu (Debye): 2.9424
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1024.7939
Zero-point vibrational energy (Hartree): 0.11474
Internal energy at 0 K (Hartree): -416.816062
Internal energy at 298.15 K (Hartree): -416.808744
Enthalpy at 298.15 K (Hartree): -416.8078
Free energy at 298.15 K (Hartree): -416.848004
Heat capacity at 298.15 K (cal/mol K): 27.466
Atomization energy at 0 K (kcal/mol): -1569.708115919
Atomization energy at 298.15 K (kcal/mol): -1578.448061271
Atomization enthalpy at 298.15 K (kcal/mol): -1586.744985269
Atomization free energy at 298.15 K (kcal/mol): -1466.622819926