Molecule SMILES: CCC12C3CN1C2(C)C3
Rotational constants A, B, C (GHz): 2.48144, 1.52019, 1.21884
Dipole moment mu (Debye): 1.5653
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1163.3887
Zero-point vibrational energy (Hartree): 0.194182
Internal energy at 0 K (Hartree): -367.164594
Internal energy at 298.15 K (Hartree): -367.15569
Enthalpy at 298.15 K (Hartree): -367.154746
Free energy at 298.15 K (Hartree): -367.198017
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -2072.6672470721
Atomization energy at 298.15 K (kcal/mol): -2086.6330873761
Atomization enthalpy at 298.15 K (kcal/mol): -2099.080983409
Atomization free energy at 298.15 K (kcal/mol): -1924.2770562971