Molecule SMILES: N#CC1C2OC1C2(C)C
Rotational constants A, B, C (GHz): 4.01467, 1.15752, 1.00662
Dipole moment mu (Debye): 5.323
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1197.9773
Zero-point vibrational energy (Hartree): 0.146049
Internal energy at 0 K (Hartree): -401.892726
Internal energy at 298.15 K (Hartree): -401.884185
Enthalpy at 298.15 K (Hartree): -401.883241
Free energy at 298.15 K (Hartree): -401.925517
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1766.077017325
Atomization energy at 298.15 K (kcal/mol): -1776.715804911
Atomization enthalpy at 298.15 K (kcal/mol): -1786.791716924
Atomization free energy at 298.15 K (kcal/mol): -1643.776140734