Molecule SMILES: CC1=CC2NC1(C)C2=O
Rotational constants A, B, C (GHz): 2.3206, 1.68833, 1.40659
Dipole moment mu (Debye): 1.7018
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1026.6425
Zero-point vibrational energy (Hartree): 0.146806
Internal energy at 0 K (Hartree): -401.933658
Internal energy at 298.15 K (Hartree): -401.925124
Enthalpy at 298.15 K (Hartree): -401.92418
Free energy at 298.15 K (Hartree): -401.966556
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1791.762215713
Atomization energy at 298.15 K (kcal/mol): -1802.405395862
Atomization enthalpy at 298.15 K (kcal/mol): -1812.481307875
Atomization free energy at 298.15 K (kcal/mol): -1669.5284825851