Molecule SMILES: N#CCC12CC1OC2
Rotational constants A, B, C (GHz): 5.14914, 1.30136, 1.21243
Dipole moment mu (Debye): 3.0625
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 984.0957
Zero-point vibrational energy (Hartree): 0.11894
Internal energy at 0 K (Hartree): -362.627555
Internal energy at 298.15 K (Hartree): -362.620368
Enthalpy at 298.15 K (Hartree): -362.619424
Free energy at 298.15 K (Hartree): -362.65958
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1503.870499148
Atomization energy at 298.15 K (kcal/mol): -1512.692648179
Atomization enthalpy at 298.15 K (kcal/mol): -1520.990199686
Atomization free energy at 298.15 K (kcal/mol): -1403.58703084