Molecule SMILES: NC1(CC#N)CC1O
Rotational constants A, B, C (GHz): 5.00266, 1.19304, 1.12861
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1053.8753
Zero-point vibrational energy (Hartree): 0.130246
Internal energy at 0 K (Hartree): -379.911678
Internal energy at 298.15 K (Hartree): -379.903419
Enthalpy at 298.15 K (Hartree): -379.902475
Free energy at 298.15 K (Hartree): -379.944391
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1533.213447497
Atomization energy at 298.15 K (kcal/mol): -1542.250832115
Atomization enthalpy at 298.15 K (kcal/mol): -1551.141379627
Atomization free energy at 298.15 K (kcal/mol): -1426.368117576