Molecule SMILES: N#CC1NC1C1CCO1
Rotational constants A, B, C (GHz): 2.3438, 1.63178, 1.19702
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1059.7866
Zero-point vibrational energy (Hartree): 0.137017
Internal energy at 0 K (Hartree): -417.963047
Internal energy at 298.15 K (Hartree): -417.954856
Enthalpy at 298.15 K (Hartree): -417.953912
Free energy at 298.15 K (Hartree): -417.99668
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1661.59990637
Atomization energy at 298.15 K (kcal/mol): -1671.569141853
Atomization enthalpy at 298.15 K (kcal/mol): -1681.052057861
Atomization free energy at 298.15 K (kcal/mol): -1546.204766324