Molecule SMILES: N#CC12CC1CCCO2
Rotational constants A, B, C (GHz): 3.01678, 1.36064, 1.16913
Dipole moment mu (Debye): 5.2445
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1101.8796
Zero-point vibrational energy (Hartree): 0.14926
Internal energy at 0 K (Hartree): -401.949924
Internal energy at 298.15 K (Hartree): -401.942108
Enthalpy at 298.15 K (Hartree): -401.941164
Free energy at 298.15 K (Hartree): -401.982254
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1801.969277107
Atomization energy at 298.15 K (kcal/mol): -1813.0630087181
Atomization enthalpy at 298.15 K (kcal/mol): -1823.138920731
Atomization free energy at 298.15 K (kcal/mol): -1679.379118867