Molecule SMILES: CC1C2NC2COC1=O
Rotational constants A, B, C (GHz): 2.58084, 1.67266, 1.22838
Dipole moment mu (Debye): 4.6048
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1037.2979
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -439.096926
Internal energy at 298.15 K (Hartree): -439.088984
Enthalpy at 298.15 K (Hartree): -439.088039
Free energy at 298.15 K (Hartree): -439.129622
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1757.538502362
Atomization energy at 298.15 K (kcal/mol): -1768.55254033
Atomization enthalpy at 298.15 K (kcal/mol): -1778.627824834
Atomization free energy at 298.15 K (kcal/mol): -1634.921988744