Molecule SMILES: C1NC23COC12CC=C3
Rotational constants A, B, C (GHz): 2.50281, 1.92269, 1.83057
Dipole moment mu (Debye): 2.428
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 887.9031
Zero-point vibrational energy (Hartree): 0.150007
Internal energy at 0 K (Hartree): -401.895064
Internal energy at 298.15 K (Hartree): -401.888212
Enthalpy at 298.15 K (Hartree): -401.887268
Free energy at 298.15 K (Hartree): -401.925974
Heat capacity at 298.15 K (cal/mol K): 28.229
Atomization energy at 0 K (kcal/mol): -1767.544133367
Atomization energy at 298.15 K (kcal/mol): -1779.242783654
Atomization enthalpy at 298.15 K (kcal/mol): -1789.318695667
Atomization free energy at 298.15 K (kcal/mol): -1644.062912347