Molecule SMILES: CC1CC(C)(C)N=CO1
Rotational constants A, B, C (GHz): 2.65594, 1.31271, 1.11364
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1228.8316
Zero-point vibrational energy (Hartree): 0.193858
Internal energy at 0 K (Hartree): -404.383599
Internal energy at 298.15 K (Hartree): -404.374256
Enthalpy at 298.15 K (Hartree): -404.373312
Free energy at 298.15 K (Hartree): -404.417066
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -2073.4190028541
Atomization energy at 298.15 K (kcal/mol): -2087.1087391981
Atomization enthalpy at 298.15 K (kcal/mol): -2099.556635231
Atomization free energy at 298.15 K (kcal/mol): -1924.8003988031