Molecule SMILES: O=C1NCC=C1C1CO1
Rotational constants A, B, C (GHz): 3.34678, 1.34201, 1.02902
Dipole moment mu (Debye): 4.6903
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1129.6907
Zero-point vibrational energy (Hartree): 0.125281
Internal energy at 0 K (Hartree): -437.907897
Internal energy at 298.15 K (Hartree): -437.900081
Enthalpy at 298.15 K (Hartree): -437.899137
Free energy at 298.15 K (Hartree): -437.940709
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1639.263723515
Atomization energy at 298.15 K (kcal/mol): -1648.579722129
Atomization enthalpy at 298.15 K (kcal/mol): -1657.469642132
Atomization free energy at 298.15 K (kcal/mol): -1530.090962713