Molecule SMILES: CC1(C)C2NC1C21CO1
Rotational constants A, B, C (GHz): 3.16629, 1.47127, 1.15953
Dipole moment mu (Debye): 2.0693
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1107.6221
Zero-point vibrational energy (Hartree): 0.170004
Internal energy at 0 K (Hartree): -403.049672
Internal energy at 298.15 K (Hartree): -403.04127
Enthalpy at 298.15 K (Hartree): -403.040326
Free energy at 298.15 K (Hartree): -403.081983
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1864.219424925
Atomization energy at 298.15 K (kcal/mol): -1876.7225417501
Atomization enthalpy at 298.15 K (kcal/mol): -1887.984445773
Atomization free energy at 298.15 K (kcal/mol): -1728.246382242