Molecule SMILES: CC1C2(C)C3NC2C13O
Rotational constants A, B, C (GHz): 2.15709, 1.9815, 1.24246
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1067.4685
Zero-point vibrational energy (Hartree): 0.169995
Internal energy at 0 K (Hartree): -403.064342
Internal energy at 298.15 K (Hartree): -403.055725
Enthalpy at 298.15 K (Hartree): -403.054781
Free energy at 298.15 K (Hartree): -403.096798
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1873.424981955
Atomization energy at 298.15 K (kcal/mol): -1885.7931843451
Atomization enthalpy at 298.15 K (kcal/mol): -1897.055088368
Atomization free energy at 298.15 K (kcal/mol): -1737.542928077