Molecule SMILES: O=C1C2C3N1CC23C#N
Rotational constants A, B, C (GHz): 4.63399, 1.22598, 1.1482
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1016.8431
Zero-point vibrational energy (Hartree): 0.089941
Internal energy at 0 K (Hartree): -415.563533
Internal energy at 298.15 K (Hartree): -415.556774
Enthalpy at 298.15 K (Hartree): -415.55583
Free energy at 298.15 K (Hartree): -415.594912
Heat capacity at 298.15 K (cal/mol K): 25.612
Atomization energy at 0 K (kcal/mol): -1411.586515572
Atomization energy at 298.15 K (kcal/mol): -1418.900132967
Atomization enthalpy at 298.15 K (kcal/mol): -1426.011064955
Atomization free energy at 298.15 K (kcal/mol): -1321.5188937841