Molecule SMILES: N=C1OC2CC3CC1C23
Rotational constants A, B, C (GHz): 3.10029, 1.80203, 1.42307
Dipole moment mu (Debye): 3.1969
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 941.3332
Zero-point vibrational energy (Hartree): 0.1511
Internal energy at 0 K (Hartree): -401.946896
Internal energy at 298.15 K (Hartree): -401.940329
Enthalpy at 298.15 K (Hartree): -401.939385
Free energy at 298.15 K (Hartree): -401.977842
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1800.069179855
Atomization energy at 298.15 K (kcal/mol): -1811.946670207
Atomization enthalpy at 298.15 K (kcal/mol): -1822.02258222
Atomization free energy at 298.15 K (kcal/mol): -1676.610549159