Molecule SMILES: CCC1(CO1)C1(C)CN1
Rotational constants A, B, C (GHz): 2.61183, 1.20931, 1.13608
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1248.3645
Zero-point vibrational energy (Hartree): 0.192533
Internal energy at 0 K (Hartree): -404.30553
Internal energy at 298.15 K (Hartree): -404.295673
Enthalpy at 298.15 K (Hartree): -404.294729
Free energy at 298.15 K (Hartree): -404.340354
Heat capacity at 298.15 K (cal/mol K): 37.092
Atomization energy at 0 K (kcal/mol): -2024.430002733
Atomization energy at 298.15 K (kcal/mol): -2037.7971994511
Atomization enthalpy at 298.15 K (kcal/mol): -2050.245095484
Atomization free energy at 298.15 K (kcal/mol): -1876.662928395