Molecule SMILES: CCc1cn[nH]c1C=O
Rotational constants A, B, C (GHz): 2.21374, 1.43149, 0.92982
Dipole moment mu (Debye): 2.496
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1247.1456
Zero-point vibrational energy (Hartree): 0.137127
Internal energy at 0 K (Hartree): -418.051062
Internal energy at 298.15 K (Hartree): -418.04249
Enthalpy at 298.15 K (Hartree): -418.041546
Free energy at 298.15 K (Hartree): -418.085836
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1716.830111005
Atomization energy at 298.15 K (kcal/mol): -1726.560265559
Atomization enthalpy at 298.15 K (kcal/mol): -1736.043181567
Atomization free energy at 298.15 K (kcal/mol): -1602.150958728