Molecule SMILES: N#CC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.22046, 1.5601, 1.49
Dipole moment mu (Debye): 5.1464
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 928.0864
Zero-point vibrational energy (Hartree): 0.126364
Internal energy at 0 K (Hartree): -400.710609
Internal energy at 298.15 K (Hartree): -400.70398
Enthalpy at 298.15 K (Hartree): -400.703036
Free energy at 298.15 K (Hartree): -400.741737
Heat capacity at 298.15 K (cal/mol K): 26.294
Atomization energy at 0 K (kcal/mol): -1652.139580686
Atomization energy at 298.15 K (kcal/mol): -1662.2010599921
Atomization enthalpy at 298.15 K (kcal/mol): -1671.090979995
Atomization free energy at 298.15 K (kcal/mol): -1542.1661184