Molecule SMILES: c1cnoc1N
Rotational constants A, B, C (GHz): 9.47028, 3.73148, 2.68299
Dipole moment mu (Debye): 3.8286
Isotropic polarizability alpha (Bohr^3): 44.81
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 454.2223
Zero-point vibrational energy (Hartree): 0.0748
Internal energy at 0 K (Hartree): -301.343578
Internal energy at 298.15 K (Hartree): -301.338618
Enthalpy at 298.15 K (Hartree): -301.337674
Free energy at 298.15 K (Hartree): -301.371585
Heat capacity at 298.15 K (cal/mol K): 18.261
Atomization energy at 0 K (kcal/mol): -985.106926321
Atomization energy at 298.15 K (kcal/mol): -990.881891648
Atomization enthalpy at 298.15 K (kcal/mol): -996.215718148
Atomization free energy at 298.15 K (kcal/mol): -920.3046994