Molecule SMILES: NC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 3.25814, 2.04281, 1.5972
Dipole moment mu (Debye): 4.2818
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 807.4727
Zero-point vibrational energy (Hartree): 0.107951
Internal energy at 0 K (Hartree): -378.684829
Internal energy at 298.15 K (Hartree): -378.677786
Enthalpy at 298.15 K (Hartree): -378.676841
Free energy at 298.15 K (Hartree): -378.716157
Heat capacity at 298.15 K (cal/mol K): 26.224
Atomization energy at 0 K (kcal/mol): -1391.20627827
Atomization energy at 298.15 K (kcal/mol): -1399.229608344
Atomization enthalpy at 298.15 K (kcal/mol): -1406.933536337
Atomization free energy at 298.15 K (kcal/mol): -1296.862810156