Molecule SMILES: N#CC1OC2CCC12
Rotational constants A, B, C (GHz): 3.91084, 1.83033, 1.56705
Dipole moment mu (Debye): 4.2865
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 832.1679
Zero-point vibrational energy (Hartree): 0.119926
Internal energy at 0 K (Hartree): -362.636231
Internal energy at 298.15 K (Hartree): -362.629491
Enthalpy at 298.15 K (Hartree): -362.628547
Free energy at 298.15 K (Hartree): -362.667609
Heat capacity at 298.15 K (cal/mol K): 25.108
Atomization energy at 0 K (kcal/mol): -1509.314767232
Atomization energy at 298.15 K (kcal/mol): -1518.417412786
Atomization enthalpy at 298.15 K (kcal/mol): -1526.714964293
Atomization free energy at 298.15 K (kcal/mol): -1408.625300601