Molecule SMILES: CCC1(C)CC2NC12C
Rotational constants A, B, C (GHz): 2.43003, 1.30723, 1.1958
Dipole moment mu (Debye): 1.6605
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1242.1828
Zero-point vibrational energy (Hartree): 0.216594
Internal energy at 0 K (Hartree): -368.384605
Internal energy at 298.15 K (Hartree): -368.374776
Enthalpy at 298.15 K (Hartree): -368.373832
Free energy at 298.15 K (Hartree): -368.418423
Heat capacity at 298.15 K (cal/mol K): 38.489
Atomization energy at 0 K (kcal/mol): -2210.3835097571
Atomization energy at 298.15 K (kcal/mol): -2225.5460097241
Atomization enthalpy at 298.15 K (kcal/mol): -2239.179897767
Atomization free energy at 298.15 K (kcal/mol): -2048.8702232651