Molecule SMILES: N#CC12NC1CC1OC21
Rotational constants A, B, C (GHz): 3.38901, 1.43868, 1.25336
Dipole moment mu (Debye): 3.4911
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 994.1194
Zero-point vibrational energy (Hartree): 0.114204
Internal energy at 0 K (Hartree): -416.774718
Internal energy at 298.15 K (Hartree): -416.767823
Enthalpy at 298.15 K (Hartree): -416.766879
Free energy at 298.15 K (Hartree): -416.806001
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1543.764383823
Atomization energy at 298.15 K (kcal/mol): -1552.7697654821
Atomization enthalpy at 298.15 K (kcal/mol): -1561.06668948
Atomization free energy at 298.15 K (kcal/mol): -1440.265559399