Molecule SMILES: C1CN2C1C21CC2NC12
Rotational constants A, B, C (GHz): 4.29258, 1.2733, 1.23067
Dipole moment mu (Debye): 2.6501
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1079.4915
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -381.967396
Internal energy at 298.15 K (Hartree): -381.960234
Enthalpy at 298.15 K (Hartree): -381.95929
Free energy at 298.15 K (Hartree): -381.998802
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1800.66217586
Atomization energy at 298.15 K (kcal/mol): -1813.0548511011
Atomization enthalpy at 298.15 K (kcal/mol): -1823.723759119
Atomization free energy at 298.15 K (kcal/mol): -1670.754635171