Molecule SMILES: N=C1OC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.76666, 1.60958, 1.4944
Dipole moment mu (Debye): 3.0932
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 929.0558
Zero-point vibrational energy (Hartree): 0.152269
Internal energy at 0 K (Hartree): -401.959484
Internal energy at 298.15 K (Hartree): -401.953346
Enthalpy at 298.15 K (Hartree): -401.952401
Free energy at 298.15 K (Hartree): -401.989757
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1807.968263147
Atomization energy at 298.15 K (kcal/mol): -1820.11495486
Atomization enthalpy at 298.15 K (kcal/mol): -1830.190239364
Atomization free energy at 298.15 K (kcal/mol): -1684.087318894