Molecule SMILES: CC12CC1C1NC21CO
Rotational constants A, B, C (GHz): 2.8711, 1.41284, 1.09959
Dipole moment mu (Debye): 1.3723
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1153.2685
Zero-point vibrational energy (Hartree): 0.17011
Internal energy at 0 K (Hartree): -403.059035
Internal energy at 298.15 K (Hartree): -403.050103
Enthalpy at 298.15 K (Hartree): -403.049159
Free energy at 298.15 K (Hartree): -403.092449
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -1870.094791692
Atomization energy at 298.15 K (kcal/mol): -1882.265328747
Atomization enthalpy at 298.15 K (kcal/mol): -1893.52723277
Atomization free energy at 298.15 K (kcal/mol): -1734.8138914361