Molecule SMILES: N#CC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.3051, 1.77268, 1.22058
Dipole moment mu (Debye): 3.7448
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1007.9134
Zero-point vibrational energy (Hartree): 0.112761
Internal energy at 0 K (Hartree): -416.740395
Internal energy at 298.15 K (Hartree): -416.732942
Enthalpy at 298.15 K (Hartree): -416.731998
Free energy at 298.15 K (Hartree): -416.772568
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1522.226392416
Atomization energy at 298.15 K (kcal/mol): -1530.881624053
Atomization enthalpy at 298.15 K (kcal/mol): -1539.178548051
Atomization free energy at 298.15 K (kcal/mol): -1419.286051002