Molecule SMILES: CC1(C)C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.09425, 1.84157, 1.42248
Dipole moment mu (Debye): 1.5139
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1037.4535
Zero-point vibrational energy (Hartree): 0.169468
Internal energy at 0 K (Hartree): -403.081907
Internal energy at 298.15 K (Hartree): -403.073228
Enthalpy at 298.15 K (Hartree): -403.072284
Free energy at 298.15 K (Hartree): -403.114514
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1884.44717754
Atomization energy at 298.15 K (kcal/mol): -1896.776474372
Atomization enthalpy at 298.15 K (kcal/mol): -1908.038378395
Atomization free energy at 298.15 K (kcal/mol): -1748.659877521