Molecule SMILES: CC1NC2C1OCC2=O
Rotational constants A, B, C (GHz): 3.15763, 1.4092, 1.18236
Dipole moment mu (Debye): 2.729
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1079.3243
Zero-point vibrational energy (Hartree): 0.148042
Internal energy at 0 K (Hartree): -439.077831
Internal energy at 298.15 K (Hartree): -439.069722
Enthalpy at 298.15 K (Hartree): -439.068778
Free energy at 298.15 K (Hartree): -439.110894
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1745.556218007
Atomization energy at 298.15 K (kcal/mol): -1756.4654619721
Atomization enthalpy at 298.15 K (kcal/mol): -1766.541373985
Atomization free energy at 298.15 K (kcal/mol): -1623.170000192