Molecule SMILES: N=C1OC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.53955, 1.45927, 1.43842
Dipole moment mu (Debye): 2.8083
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 981.2146
Zero-point vibrational energy (Hartree): 0.149933
Internal energy at 0 K (Hartree): -401.852677
Internal energy at 298.15 K (Hartree): -401.845908
Enthalpy at 298.15 K (Hartree): -401.844964
Free energy at 298.15 K (Hartree): -401.883562
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1740.9459093841
Atomization energy at 298.15 K (kcal/mol): -1752.696642918
Atomization enthalpy at 298.15 K (kcal/mol): -1762.772554931
Atomization free energy at 298.15 K (kcal/mol): -1617.449000639