Molecule SMILES: CC1(CC1)NC(=O)C=O
Rotational constants A, B, C (GHz): 2.97578, 1.03295, 0.94521
Dipole moment mu (Debye): 2.1808
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1315.1803
Zero-point vibrational energy (Hartree): 0.145602
Internal energy at 0 K (Hartree): -439.111563
Internal energy at 298.15 K (Hartree): -439.102153
Enthalpy at 298.15 K (Hartree): -439.101209
Free energy at 298.15 K (Hartree): -439.146556
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1766.723351595
Atomization energy at 298.15 K (kcal/mol): -1776.816206351
Atomization enthalpy at 298.15 K (kcal/mol): -1786.892118364
Atomization free energy at 298.15 K (kcal/mol): -1645.54822615