Molecule SMILES: CC1NC1C1(CO)CN1
Rotational constants A, B, C (GHz): 2.78269, 1.1276, 1.0059
Dipole moment mu (Debye): 4.0091
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1288.4763
Zero-point vibrational energy (Hartree): 0.182902
Internal energy at 0 K (Hartree): -420.347865
Internal energy at 298.15 K (Hartree): -420.338504
Enthalpy at 298.15 K (Hartree): -420.33756
Free energy at 298.15 K (Hartree): -420.382583
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -1902.3914249041
Atomization energy at 298.15 K (kcal/mol): -1915.1806858331
Atomization enthalpy at 298.15 K (kcal/mol): -1927.035585861
Atomization free energy at 298.15 K (kcal/mol): -1760.935208579