Molecule SMILES: CC1NCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.47471, 1.70917, 1.17282
Dipole moment mu (Debye): 3.5647
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1068.0549
Zero-point vibrational energy (Hartree): 0.148179
Internal energy at 0 K (Hartree): -439.080379
Internal energy at 298.15 K (Hartree): -439.07234
Enthalpy at 298.15 K (Hartree): -439.071396
Free energy at 298.15 K (Hartree): -439.113109
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1747.155110939
Atomization energy at 298.15 K (kcal/mol): -1758.108280534
Atomization enthalpy at 298.15 K (kcal/mol): -1768.184192547
Atomization free energy at 298.15 K (kcal/mol): -1624.559932627