Molecule SMILES: NC(=O)C1=CCCC1O
Rotational constants A, B, C (GHz): 2.58425, 1.41554, 0.95249
Dipole moment mu (Debye): 3.156
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1207.5535
Zero-point vibrational energy (Hartree): 0.148968
Internal energy at 0 K (Hartree): -439.138128
Internal energy at 298.15 K (Hartree): -439.12956
Enthalpy at 298.15 K (Hartree): -439.128616
Free energy at 298.15 K (Hartree): -439.171525
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1783.39312818
Atomization energy at 298.15 K (kcal/mol): -1794.014345514
Atomization enthalpy at 298.15 K (kcal/mol): -1804.090257527
Atomization free energy at 298.15 K (kcal/mol): -1661.216498371