Molecule SMILES: CC1(C)C2N1CC21CO1
Rotational constants A, B, C (GHz): 3.40789, 1.21565, 1.1566
Dipole moment mu (Debye): 2.5635
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1167.7502
Zero-point vibrational energy (Hartree): 0.16932
Internal energy at 0 K (Hartree): -403.081982
Internal energy at 298.15 K (Hartree): -403.073311
Enthalpy at 298.15 K (Hartree): -403.072367
Free energy at 298.15 K (Hartree): -403.114735
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1884.494240715
Atomization energy at 298.15 K (kcal/mol): -1896.8285576191
Atomization enthalpy at 298.15 K (kcal/mol): -1908.090461642
Atomization free energy at 298.15 K (kcal/mol): -1748.79855701