Molecule SMILES: CCCC1(CN(C1)C)O
Rotational constants A, B, C (GHz): 3.2541, 0.83384, 0.76654
Dipole moment mu (Debye): 1.9459
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1649.2678
Zero-point vibrational energy (Hartree): 0.215094
Internal energy at 0 K (Hartree): -405.527089
Internal energy at 298.15 K (Hartree): -405.516353
Enthalpy at 298.15 K (Hartree): -405.515409
Free energy at 298.15 K (Hartree): -405.563057
Heat capacity at 298.15 K (cal/mol K): 39.519
Atomization energy at 0 K (kcal/mol): -2163.1176493501
Atomization energy at 298.15 K (kcal/mol): -2177.710371145
Atomization enthalpy at 298.15 K (kcal/mol): -2191.344259188
Atomization free energy at 298.15 K (kcal/mol): -2002.6974835361