Molecule SMILES: N=C1OC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.49254, 1.90168, 1.45761
Dipole moment mu (Debye): 3.0645
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 881.9849
Zero-point vibrational energy (Hartree): 0.126919
Internal energy at 0 K (Hartree): -400.663098
Internal energy at 298.15 K (Hartree): -400.657166
Enthalpy at 298.15 K (Hartree): -400.656222
Free energy at 298.15 K (Hartree): -400.693166
Heat capacity at 298.15 K (cal/mol K): 25.162
Atomization energy at 0 K (kcal/mol): -1622.326000587
Atomization energy at 298.15 K (kcal/mol): -1632.824853666
Atomization enthalpy at 298.15 K (kcal/mol): -1641.714773669
Atomization free energy at 298.15 K (kcal/mol): -1511.687378761