Molecule SMILES: OC12C3CC1N3C2C#C
Rotational constants A, B, C (GHz): 3.24504, 1.46314, 1.23178
Dipole moment mu (Debye): 1.852
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1025.789
Zero-point vibrational energy (Hartree): 0.122965
Internal energy at 0 K (Hartree): -400.612172
Internal energy at 298.15 K (Hartree): -400.604511
Enthalpy at 298.15 K (Hartree): -400.603567
Free energy at 298.15 K (Hartree): -400.644038
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1590.369477253
Atomization energy at 298.15 K (kcal/mol): -1599.783367271
Atomization enthalpy at 298.15 K (kcal/mol): -1608.673287274
Atomization free energy at 298.15 K (kcal/mol): -1480.8591166091