Molecule SMILES: C1NC11C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.25428, 1.66287, 1.62668
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 924.7822
Zero-point vibrational energy (Hartree): 0.163604
Internal energy at 0 K (Hartree): -382.034916
Internal energy at 298.15 K (Hartree): -382.028469
Enthalpy at 298.15 K (Hartree): -382.027525
Free energy at 298.15 K (Hartree): -382.065401
Heat capacity at 298.15 K (cal/mol K): 27.544
Atomization energy at 0 K (kcal/mol): -1843.03158354
Atomization energy at 298.15 K (kcal/mol): -1855.872927716
Atomization enthalpy at 298.15 K (kcal/mol): -1866.541835734
Atomization free energy at 298.15 K (kcal/mol): -1712.546107062