Molecule SMILES: C(C1CC1)C1CN=CO1
Rotational constants A, B, C (GHz): 4.31744, 0.9387, 0.83576
Dipole moment mu (Debye): 1.861
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1407.9435
Zero-point vibrational energy (Hartree): 0.172433
Internal energy at 0 K (Hartree): -403.151372
Internal energy at 298.15 K (Hartree): -403.142928
Enthalpy at 298.15 K (Hartree): -403.141984
Free energy at 298.15 K (Hartree): -403.185703
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1928.037090225
Atomization energy at 298.15 K (kcal/mol): -1940.5138516721
Atomization enthalpy at 298.15 K (kcal/mol): -1951.775755695
Atomization free energy at 298.15 K (kcal/mol): -1793.3316157221