Molecule SMILES: CC(C)C1C2C3CC1N23
Rotational constants A, B, C (GHz): 3.2349, 1.25593, 1.09622
Dipole moment mu (Debye): 1.828
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1214.7379
Zero-point vibrational energy (Hartree): 0.195075
Internal energy at 0 K (Hartree): -367.161092
Internal energy at 298.15 K (Hartree): -367.152599
Enthalpy at 298.15 K (Hartree): -367.151655
Free energy at 298.15 K (Hartree): -367.194258
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -2070.4697105541
Atomization energy at 298.15 K (kcal/mol): -2084.6934570571
Atomization enthalpy at 298.15 K (kcal/mol): -2097.14135309
Atomization free energy at 298.15 K (kcal/mol): -1921.9182499661