Molecule SMILES: C1C2C1C13CC21OC=N3
Rotational constants A, B, C (GHz): 3.78046, 1.73462, 1.67502
Dipole moment mu (Debye): 1.3295
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 852.2427
Zero-point vibrational energy (Hartree): 0.12578
Internal energy at 0 K (Hartree): -400.659471
Internal energy at 298.15 K (Hartree): -400.653238
Enthalpy at 298.15 K (Hartree): -400.652294
Free energy at 298.15 K (Hartree): -400.68954
Heat capacity at 298.15 K (cal/mol K): 26.5
Atomization energy at 0 K (kcal/mol): -1620.0500254441
Atomization energy at 298.15 K (kcal/mol): -1630.3599983141
Atomization enthalpy at 298.15 K (kcal/mol): -1639.249918317
Atomization free energy at 298.15 K (kcal/mol): -1509.4120311271