Molecule SMILES: CN1C2CC2C(=O)C1=N
Rotational constants A, B, C (GHz): 2.33306, 1.94177, 1.16486
Dipole moment mu (Debye): 4.3919
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1041.8544
Zero-point vibrational energy (Hartree): 0.137014
Internal energy at 0 K (Hartree): -418.025408
Internal energy at 298.15 K (Hartree): -418.017307
Enthalpy at 298.15 K (Hartree): -418.016363
Free energy at 298.15 K (Hartree): -418.058212
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1700.7319951191
Atomization energy at 298.15 K (kcal/mol): -1710.7577064121
Atomization enthalpy at 298.15 K (kcal/mol): -1720.24062242
Atomization free energy at 298.15 K (kcal/mol): -1584.8166501121