Molecule SMILES: C1OC2C=CC1C1NC21
Rotational constants A, B, C (GHz): 2.64788, 2.0155, 1.98916
Dipole moment mu (Debye): 2.6974
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 839.8467
Zero-point vibrational energy (Hartree): 0.151854
Internal energy at 0 K (Hartree): -401.91595
Internal energy at 298.15 K (Hartree): -401.909808
Enthalpy at 298.15 K (Hartree): -401.908864
Free energy at 298.15 K (Hartree): -401.94592
Heat capacity at 298.15 K (cal/mol K): 26.891
Atomization energy at 0 K (kcal/mol): -1780.6502863411
Atomization energy at 298.15 K (kcal/mol): -1792.7944680181
Atomization enthalpy at 298.15 K (kcal/mol): -1802.870380031
Atomization free energy at 298.15 K (kcal/mol): -1656.5792068611