Molecule SMILES: CC1NC11C2C3C1CN23
Rotational constants A, B, C (GHz): 3.90688, 1.35116, 1.21766
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1080.3947
Zero-point vibrational energy (Hartree): 0.160389
Internal energy at 0 K (Hartree): -381.972265
Internal energy at 298.15 K (Hartree): -381.964778
Enthalpy at 298.15 K (Hartree): -381.963834
Free energy at 298.15 K (Hartree): -382.004
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1803.717517181
Atomization energy at 298.15 K (kcal/mol): -1815.9062519971
Atomization enthalpy at 298.15 K (kcal/mol): -1826.575160015
Atomization free energy at 298.15 K (kcal/mol): -1674.0164269531