Molecule SMILES: N#CC1OCC2NC12
Rotational constants A, B, C (GHz): 4.34273, 1.79486, 1.46672
Dipole moment mu (Debye): 6.0206
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 833.6846
Zero-point vibrational energy (Hartree): 0.109055
Internal energy at 0 K (Hartree): -378.6996
Internal energy at 298.15 K (Hartree): -378.693053
Enthalpy at 298.15 K (Hartree): -378.692108
Free energy at 298.15 K (Hartree): -378.730544
Heat capacity at 298.15 K (cal/mol K): 24.341
Atomization energy at 0 K (kcal/mol): -1400.475213709
Atomization energy at 298.15 K (kcal/mol): -1408.809788247
Atomization enthalpy at 298.15 K (kcal/mol): -1416.51371624
Atomization free energy at 298.15 K (kcal/mol): -1305.890782139