Molecule SMILES: CC1NC11C(C)NC1=O
Rotational constants A, B, C (GHz): 2.16262, 1.59772, 1.07262
Dipole moment mu (Debye): 2.9035
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1171.6329
Zero-point vibrational energy (Hartree): 0.158803
Internal energy at 0 K (Hartree): -419.211718
Internal energy at 298.15 K (Hartree): -419.202485
Enthalpy at 298.15 K (Hartree): -419.20154
Free energy at 298.15 K (Hartree): -419.245606
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1817.3005769951
Atomization energy at 298.15 K (kcal/mol): -1828.3930535881
Atomization enthalpy at 298.15 K (kcal/mol): -1839.061334097
Atomization free energy at 298.15 K (kcal/mol): -1688.6944899721