Molecule SMILES: N#CC1NC2C3OC2C13
Rotational constants A, B, C (GHz): 4.27848, 1.29684, 1.17812
Dipole moment mu (Debye): 4.0611
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1015.7042
Zero-point vibrational energy (Hartree): 0.114636
Internal energy at 0 K (Hartree): -416.737935
Internal energy at 298.15 K (Hartree): -416.731374
Enthalpy at 298.15 K (Hartree): -416.73043
Free energy at 298.15 K (Hartree): -416.769106
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1520.682720276
Atomization energy at 298.15 K (kcal/mol): -1529.8976899411
Atomization enthalpy at 298.15 K (kcal/mol): -1538.194613939
Atomization free energy at 298.15 K (kcal/mol): -1417.113614844