Molecule SMILES: N#CCC12OC1C1CC21
Rotational constants A, B, C (GHz): 3.52828, 1.22186, 1.07078
Dipole moment mu (Debye): 2.1631
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1124.4876
Zero-point vibrational energy (Hartree): 0.123688
Internal energy at 0 K (Hartree): -400.683076
Internal energy at 298.15 K (Hartree): -400.675484
Enthalpy at 298.15 K (Hartree): -400.67454
Free energy at 298.15 K (Hartree): -400.7157
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1634.8623753891
Atomization energy at 298.15 K (kcal/mol): -1644.319563528
Atomization enthalpy at 298.15 K (kcal/mol): -1653.209483531
Atomization free energy at 298.15 K (kcal/mol): -1525.827666567