Molecule SMILES: N#CC1NC1C1CO1
Rotational constants A, B, C (GHz): 3.89403, 1.40024, 1.13723
Dipole moment mu (Debye): 4.0446
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1006.5027
Zero-point vibrational energy (Hartree): 0.107287
Internal energy at 0 K (Hartree): -378.673872
Internal energy at 298.15 K (Hartree): -378.666547
Enthalpy at 298.15 K (Hartree): -378.665603
Free energy at 298.15 K (Hartree): -378.706219
Heat capacity at 298.15 K (cal/mol K): 26.107
Atomization energy at 0 K (kcal/mol): -1384.330662157
Atomization energy at 298.15 K (kcal/mol): -1392.177034693
Atomization enthalpy at 298.15 K (kcal/mol): -1399.881590195
Atomization free energy at 298.15 K (kcal/mol): -1290.626625714