Molecule SMILES: C1CC12C3(CC3)OC=N2
Rotational constants A, B, C (GHz): 2.365, 1.9813, 1.3037
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1002.1404
Zero-point vibrational energy (Hartree): 0.148067
Internal energy at 0 K (Hartree): -401.932235
Internal energy at 298.15 K (Hartree): -401.924661
Enthalpy at 298.15 K (Hartree): -401.923717
Free energy at 298.15 K (Hartree): -401.964812
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1790.869270406
Atomization energy at 298.15 K (kcal/mol): -1802.114859195
Atomization enthalpy at 298.15 K (kcal/mol): -1812.190771208
Atomization free energy at 298.15 K (kcal/mol): -1668.434106889