Molecule SMILES: CCC1NC1(C)C1CN1
Rotational constants A, B, C (GHz): 3.21454, 0.95759, 0.83501
Dipole moment mu (Debye): 1.5638
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1495.6573
Zero-point vibrational energy (Hartree): 0.205488
Internal energy at 0 K (Hartree): -384.424213
Internal energy at 298.15 K (Hartree): -384.414163
Enthalpy at 298.15 K (Hartree): -384.413219
Free energy at 298.15 K (Hartree): -384.459376
Heat capacity at 298.15 K (cal/mol K): 37.499
Atomization energy at 0 K (kcal/mol): -2086.633714885
Atomization energy at 298.15 K (kcal/mol): -2100.76835511
Atomization enthalpy at 298.15 K (kcal/mol): -2113.809247148
Atomization free energy at 298.15 K (kcal/mol): -1932.3418019651