Molecule SMILES: CC1C=C(C)N(C)C1=O
Rotational constants A, B, C (GHz): 2.34074, 1.58094, 1.01005
Dipole moment mu (Debye): 3.4064
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1221.114
Zero-point vibrational energy (Hartree): 0.170051
Internal energy at 0 K (Hartree): -403.211335
Internal energy at 298.15 K (Hartree): -403.201698
Enthalpy at 298.15 K (Hartree): -403.200753
Free energy at 298.15 K (Hartree): -403.24558
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1965.6644123921
Atomization energy at 298.15 K (kcal/mol): -1977.3925556021
Atomization enthalpy at 298.15 K (kcal/mol): -1988.653832116
Atomization free energy at 298.15 K (kcal/mol): -1830.9049721151