Molecule SMILES: NC1=C(C=CO1)C1CO1
Rotational constants A, B, C (GHz): 3.1317, 1.27414, 0.96708
Dipole moment mu (Debye): 2.6014
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1181.9269
Zero-point vibrational energy (Hartree): 0.1247
Internal energy at 0 K (Hartree): -437.88291
Internal energy at 298.15 K (Hartree): -437.874739
Enthalpy at 298.15 K (Hartree): -437.873795
Free energy at 298.15 K (Hartree): -437.916364
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1623.584156132
Atomization energy at 298.15 K (kcal/mol): -1632.677389051
Atomization enthalpy at 298.15 K (kcal/mol): -1641.567309054
Atomization free energy at 298.15 K (kcal/mol): -1514.814256108