Molecule SMILES: N=C1OCCN2CCC12
Rotational constants A, B, C (GHz): 2.34277, 1.98061, 1.211
Dipole moment mu (Debye): 2.357
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1038.8328
Zero-point vibrational energy (Hartree): 0.16227
Internal energy at 0 K (Hartree): -419.196246
Internal energy at 298.15 K (Hartree): -419.188736
Enthalpy at 298.15 K (Hartree): -419.187792
Free energy at 298.15 K (Hartree): -419.228405
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1807.591757747
Atomization energy at 298.15 K (kcal/mol): -1819.765432347
Atomization enthalpy at 298.15 K (kcal/mol): -1830.434340365
Atomization free energy at 298.15 K (kcal/mol): -1677.900707663