Molecule SMILES: CCC1CC(C)N=CO1
Rotational constants A, B, C (GHz): 3.54129, 1.02211, 0.83741
Dipole moment mu (Debye): 2.1835
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1449.1835
Zero-point vibrational energy (Hartree): 0.19479
Internal energy at 0 K (Hartree): -404.381363
Internal energy at 298.15 K (Hartree): -404.372026
Enthalpy at 298.15 K (Hartree): -404.371081
Free energy at 298.15 K (Hartree): -404.415519
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -2072.0158927301
Atomization energy at 298.15 K (kcal/mol): -2085.7093941281
Atomization enthalpy at 298.15 K (kcal/mol): -2098.156662652
Atomization free energy at 298.15 K (kcal/mol): -1923.8296423801