Molecule SMILES: N#CC1NCC1C1CO1
Rotational constants A, B, C (GHz): 2.46694, 1.44502, 1.06937
Dipole moment mu (Debye): 5.576
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1135.2117
Zero-point vibrational energy (Hartree): 0.136685
Internal energy at 0 K (Hartree): -417.961345
Internal energy at 298.15 K (Hartree): -417.95309
Enthalpy at 298.15 K (Hartree): -417.952146
Free energy at 298.15 K (Hartree): -417.994975
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1660.531886052
Atomization energy at 298.15 K (kcal/mol): -1670.460960959
Atomization enthalpy at 298.15 K (kcal/mol): -1679.943876967
Atomization free energy at 298.15 K (kcal/mol): -1545.134863479