Molecule SMILES: CC1=C(C)C2NC2(C)C1
Rotational constants A, B, C (GHz): 2.66059, 1.36122, 1.02976
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1270.0874
Zero-point vibrational energy (Hartree): 0.193444
Internal energy at 0 K (Hartree): -367.218932
Internal energy at 298.15 K (Hartree): -367.209439
Enthalpy at 298.15 K (Hartree): -367.208495
Free energy at 298.15 K (Hartree): -367.252531
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -2106.764831114
Atomization energy at 298.15 K (kcal/mol): -2120.361068617
Atomization enthalpy at 298.15 K (kcal/mol): -2132.80896465
Atomization free energy at 298.15 K (kcal/mol): -1958.485081923