Molecule SMILES: CC1(C)OC2CN3C2C13
Rotational constants A, B, C (GHz): 2.9775, 1.61044, 1.5706
Dipole moment mu (Debye): 0.8003
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 979.8125
Zero-point vibrational energy (Hartree): 0.171318
Internal energy at 0 K (Hartree): -403.107356
Internal energy at 298.15 K (Hartree): -403.099527
Enthalpy at 298.15 K (Hartree): -403.098583
Free energy at 298.15 K (Hartree): -403.139044
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1900.416654081
Atomization energy at 298.15 K (kcal/mol): -1913.2793335631
Atomization enthalpy at 298.15 K (kcal/mol): -1924.541237586
Atomization free energy at 298.15 K (kcal/mol): -1764.0526732911