Molecule SMILES: N#CC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 2.79266, 1.66471, 1.42521
Dipole moment mu (Debye): 4.6543
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 947.3514
Zero-point vibrational energy (Hartree): 0.125921
Internal energy at 0 K (Hartree): -400.720173
Internal energy at 298.15 K (Hartree): -400.713213
Enthalpy at 298.15 K (Hartree): -400.712268
Free energy at 298.15 K (Hartree): -400.751594
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1658.141076762
Atomization energy at 298.15 K (kcal/mol): -1667.994850589
Atomization enthalpy at 298.15 K (kcal/mol): -1676.884143083
Atomization free energy at 298.15 K (kcal/mol): -1548.351474613