Molecule SMILES: N#CC1OCC1C1CC1
Rotational constants A, B, C (GHz): 2.40353, 1.34032, 0.95905
Dipole moment mu (Debye): 4.2825
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1234.807
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -401.921632
Internal energy at 298.15 K (Hartree): -401.913092
Enthalpy at 298.15 K (Hartree): -401.912148
Free energy at 298.15 K (Hartree): -401.955906
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1784.215792479
Atomization energy at 298.15 K (kcal/mol): -1794.855207574
Atomization enthalpy at 298.15 K (kcal/mol): -1804.931119587
Atomization free energy at 298.15 K (kcal/mol): -1662.845511735