Molecule SMILES: CC12C3CC3N1C2CO
Rotational constants A, B, C (GHz): 2.57103, 1.56286, 1.19587
Dipole moment mu (Debye): 1.5372
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1106.7321
Zero-point vibrational energy (Hartree): 0.169872
Internal energy at 0 K (Hartree): -403.044544
Internal energy at 298.15 K (Hartree): -403.035587
Enthalpy at 298.15 K (Hartree): -403.034642
Free energy at 298.15 K (Hartree): -403.077834
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1861.001558773
Atomization energy at 298.15 K (kcal/mol): -1873.1564081031
Atomization enthalpy at 298.15 K (kcal/mol): -1884.417684617
Atomization free energy at 298.15 K (kcal/mol): -1725.6428474011