Molecule SMILES: N#CCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.53514, 1.09686, 1.04999
Dipole moment mu (Debye): 4.9363
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1138.5409
Zero-point vibrational energy (Hartree): 0.12504
Internal energy at 0 K (Hartree): -400.691636
Internal energy at 298.15 K (Hartree): -400.684466
Enthalpy at 298.15 K (Hartree): -400.683522
Free energy at 298.15 K (Hartree): -400.723915
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1640.2338524291
Atomization energy at 298.15 K (kcal/mol): -1649.955849366
Atomization enthalpy at 298.15 K (kcal/mol): -1658.845769369
Atomization free energy at 298.15 K (kcal/mol): -1530.982653002