Molecule SMILES: C1CC1CC(=O)NC=N
Rotational constants A, B, C (GHz): 2.68301, 0.96432, 0.73285
Dipole moment mu (Debye): 2.242
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1531.5831
Zero-point vibrational energy (Hartree): 0.159668
Internal energy at 0 K (Hartree): -419.234717
Internal energy at 298.15 K (Hartree): -419.225426
Enthalpy at 298.15 K (Hartree): -419.224481
Free energy at 298.15 K (Hartree): -419.269943
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1831.732656486
Atomization energy at 298.15 K (kcal/mol): -1842.788737557
Atomization enthalpy at 298.15 K (kcal/mol): -1853.457018066
Atomization free energy at 298.15 K (kcal/mol): -1703.966176505