Molecule SMILES: C1CN2C(=C1)COC2=O
Rotational constants A, B, C (GHz): 3.12535, 1.66043, 1.11008
Dipole moment mu (Debye): 4.5543
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1038.9193
Zero-point vibrational energy (Hartree): 0.127126
Internal energy at 0 K (Hartree): -437.944853
Internal energy at 298.15 K (Hartree): -437.93758
Enthalpy at 298.15 K (Hartree): -437.936635
Free energy at 298.15 K (Hartree): -437.977196
Heat capacity at 298.15 K (cal/mol K): 26.925
Atomization energy at 0 K (kcal/mol): -1662.4539461191
Atomization energy at 298.15 K (kcal/mol): -1672.11068212
Atomization enthalpy at 298.15 K (kcal/mol): -1680.999974614
Atomization free energy at 298.15 K (kcal/mol): -1552.986883596