Molecule SMILES: N=C1OC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.75785, 1.7105, 1.26046
Dipole moment mu (Debye): 5.4245
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 973.7085
Zero-point vibrational energy (Hartree): 0.11475
Internal energy at 0 K (Hartree): -416.80995
Internal energy at 298.15 K (Hartree): -416.803024
Enthalpy at 298.15 K (Hartree): -416.80208
Free energy at 298.15 K (Hartree): -416.841301
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1565.8727809111
Atomization energy at 298.15 K (kcal/mol): -1574.858709791
Atomization enthalpy at 298.15 K (kcal/mol): -1583.155633789
Atomization free energy at 298.15 K (kcal/mol): -1462.416627099