Molecule SMILES: CNC1C2COC12C#N
Rotational constants A, B, C (GHz): 3.0674, 1.21052, 1.0184
Dipole moment mu (Debye): 5.1161
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1197.9613
Zero-point vibrational energy (Hartree): 0.135958
Internal energy at 0 K (Hartree): -417.955138
Internal energy at 298.15 K (Hartree): -417.946632
Enthalpy at 298.15 K (Hartree): -417.945688
Free energy at 298.15 K (Hartree): -417.988487
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1656.636937689
Atomization energy at 298.15 K (kcal/mol): -1666.4085078371
Atomization enthalpy at 298.15 K (kcal/mol): -1675.891423845
Atomization free energy at 298.15 K (kcal/mol): -1541.063585087