Molecule SMILES: N1CC1C12OC3C1CC23
Rotational constants A, B, C (GHz): 3.85548, 1.35671, 1.24561
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1051.1064
Zero-point vibrational energy (Hartree): 0.148669
Internal energy at 0 K (Hartree): -401.82421
Internal energy at 298.15 K (Hartree): -401.817083
Enthalpy at 298.15 K (Hartree): -401.816139
Free energy at 298.15 K (Hartree): -401.856012
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1723.082610681
Atomization energy at 298.15 K (kcal/mol): -1734.6086959931
Atomization enthalpy at 298.15 K (kcal/mol): -1744.684608006
Atomization free energy at 298.15 K (kcal/mol): -1600.161127689