Molecule SMILES: C1CN1C1CC2NC12
Rotational constants A, B, C (GHz): 4.39113, 1.67973, 1.52583
Dipole moment mu (Debye): 2.2984
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 890.7406
Zero-point vibrational energy (Hartree): 0.155434
Internal energy at 0 K (Hartree): -343.895776
Internal energy at 298.15 K (Hartree): -343.888775
Enthalpy at 298.15 K (Hartree): -343.887831
Free energy at 298.15 K (Hartree): -343.927165
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1659.568032228
Atomization energy at 298.15 K (kcal/mol): -1671.1725561651
Atomization enthalpy at 298.15 K (kcal/mol): -1681.249095687
Atomization free energy at 298.15 K (kcal/mol): -1538.776942291