Molecule SMILES: C1CC1C12OC3C1NC23
Rotational constants A, B, C (GHz): 3.81967, 1.34233, 1.23057
Dipole moment mu (Debye): 0.9447
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1064.4616
Zero-point vibrational energy (Hartree): 0.14798
Internal energy at 0 K (Hartree): -401.81625
Internal energy at 298.15 K (Hartree): -401.809033
Enthalpy at 298.15 K (Hartree): -401.808089
Free energy at 298.15 K (Hartree): -401.848196
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1718.0876390411
Atomization energy at 298.15 K (kcal/mol): -1729.557248543
Atomization enthalpy at 298.15 K (kcal/mol): -1739.633160556
Atomization free energy at 298.15 K (kcal/mol): -1595.256517345