Molecule SMILES: O=CC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.1313, 1.92071, 1.22586
Dipole moment mu (Debye): 3.7373
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1013.5276
Zero-point vibrational energy (Hartree): 0.122744
Internal energy at 0 K (Hartree): -437.811249
Internal energy at 298.15 K (Hartree): -437.803342
Enthalpy at 298.15 K (Hartree): -437.802398
Free energy at 298.15 K (Hartree): -437.844474
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1578.616233683
Atomization energy at 298.15 K (kcal/mol): -1587.8751289781
Atomization enthalpy at 298.15 K (kcal/mol): -1596.765048981
Atomization free energy at 298.15 K (kcal/mol): -1469.702634098