Molecule SMILES: N=COC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.53384, 1.06878, 1.02718
Dipole moment mu (Debye): 3.3099
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1208.3226
Zero-point vibrational energy (Hartree): 0.148226
Internal energy at 0 K (Hartree): -401.88776
Internal energy at 298.15 K (Hartree): -401.880158
Enthalpy at 298.15 K (Hartree): -401.879214
Free energy at 298.15 K (Hartree): -401.920352
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1762.960807631
Atomization energy at 298.15 K (kcal/mol): -1774.188826168
Atomization enthalpy at 298.15 K (kcal/mol): -1784.264738181
Atomization free energy at 298.15 K (kcal/mol): -1640.535056749