Molecule SMILES: N#CC1CNC1C1CO1
Rotational constants A, B, C (GHz): 2.39486, 1.57495, 1.13194
Dipole moment mu (Debye): 5.3967
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1089.0614
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -417.963916
Internal energy at 298.15 K (Hartree): -417.955685
Enthalpy at 298.15 K (Hartree): -417.954741
Free energy at 298.15 K (Hartree): -417.997474
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1662.145211691
Atomization energy at 298.15 K (kcal/mol): -1672.0893468141
Atomization enthalpy at 298.15 K (kcal/mol): -1681.572262822
Atomization free energy at 298.15 K (kcal/mol): -1546.70300847