Molecule SMILES: CC1=CC(=N)OCC1O
Rotational constants A, B, C (GHz): 2.5102, 1.4674, 1.0627
Dipole moment mu (Debye): 2.2808
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1156.5411
Zero-point vibrational energy (Hartree): 0.148263
Internal energy at 0 K (Hartree): -439.110488
Internal energy at 298.15 K (Hartree): -439.101898
Enthalpy at 298.15 K (Hartree): -439.100954
Free energy at 298.15 K (Hartree): -439.143609
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1766.04877942
Atomization energy at 298.15 K (kcal/mol): -1776.656191556
Atomization enthalpy at 298.15 K (kcal/mol): -1786.732103569
Atomization free energy at 298.15 K (kcal/mol): -1643.6989571271