Molecule SMILES: CC(C)Cc1cnco1
Rotational constants A, B, C (GHz): 4.04544, 0.89677, 0.85958
Dipole moment mu (Debye): 2.1026
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1438.4167
Zero-point vibrational energy (Hartree): 0.171205
Internal energy at 0 K (Hartree): -403.194848
Internal energy at 298.15 K (Hartree): -403.185793
Enthalpy at 298.15 K (Hartree): -403.184849
Free energy at 298.15 K (Hartree): -403.22947
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1955.318671509
Atomization energy at 298.15 K (kcal/mol): -1967.4120249571
Atomization enthalpy at 298.15 K (kcal/mol): -1978.67392898
Atomization free energy at 298.15 K (kcal/mol): -1820.7958021251