Molecule SMILES: O=CC1OC2=NCCC12
Rotational constants A, B, C (GHz): 3.06412, 1.43405, 1.31065
Dipole moment mu (Debye): 4.9868
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1012.1915
Zero-point vibrational energy (Hartree): 0.124739
Internal energy at 0 K (Hartree): -437.861608
Internal energy at 298.15 K (Hartree): -437.85418
Enthalpy at 298.15 K (Hartree): -437.853236
Free energy at 298.15 K (Hartree): -437.894008
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1610.216959414
Atomization energy at 298.15 K (kcal/mol): -1619.77643152
Atomization enthalpy at 298.15 K (kcal/mol): -1628.666351523
Atomization free energy at 298.15 K (kcal/mol): -1500.785664904