Molecule SMILES: CC(C)C(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.34884, 1.27304, 1.04216
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1318.2496
Zero-point vibrational energy (Hartree): 0.226297
Internal energy at 0 K (Hartree): -389.477929
Internal energy at 298.15 K (Hartree): -389.467052
Enthalpy at 298.15 K (Hartree): -389.466108
Free energy at 298.15 K (Hartree): -389.513154
Heat capacity at 298.15 K (cal/mol K): 41.33
Atomization energy at 0 K (kcal/mol): -2280.8734782541
Atomization energy at 298.15 K (kcal/mol): -2296.2669015331
Atomization enthalpy at 298.15 K (kcal/mol): -2310.493785581
Atomization free energy at 298.15 K (kcal/mol): -2113.6096992861