Molecule SMILES: N#CC1CC1CC1CO1
Rotational constants A, B, C (GHz): 3.82652, 0.8235, 0.73053
Dipole moment mu (Debye): 2.8548
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1522.5829
Zero-point vibrational energy (Hartree): 0.147375
Internal energy at 0 K (Hartree): -401.927798
Internal energy at 298.15 K (Hartree): -401.919034
Enthalpy at 298.15 K (Hartree): -401.91809
Free energy at 298.15 K (Hartree): -401.962434
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1788.085012973
Atomization energy at 298.15 K (kcal/mol): -1798.5838660521
Atomization enthalpy at 298.15 K (kcal/mol): -1808.659778065
Atomization free energy at 298.15 K (kcal/mol): -1666.941890487