Molecule SMILES: N#CC1CCCO1
Rotational constants A, B, C (GHz): 4.90037, 2.17655, 1.96627
Dipole moment mu (Debye): 4.201
Isotropic polarizability alpha (Bohr^3): 56.8
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 692.3015
Zero-point vibrational energy (Hartree): 0.115203
Internal energy at 0 K (Hartree): -324.594116
Internal energy at 298.15 K (Hartree): -324.587651
Enthalpy at 298.15 K (Hartree): -324.586707
Free energy at 298.15 K (Hartree): -324.625065
Heat capacity at 298.15 K (cal/mol K): 22.831
Atomization energy at 0 K (kcal/mol): -1386.735276645
Atomization energy at 298.15 K (kcal/mol): -1395.121306921
Atomization enthalpy at 298.15 K (kcal/mol): -1402.826489932
Atomization free energy at 298.15 K (kcal/mol): -1294.903727058