Molecule SMILES: CN(C)C1=CC(=O)CC1
Rotational constants A, B, C (GHz): 3.50762, 1.05151, 0.82741
Dipole moment mu (Debye): 6.3156
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1394.5422
Zero-point vibrational energy (Hartree): 0.171137
Internal energy at 0 K (Hartree): -403.192543
Internal energy at 298.15 K (Hartree): -403.183093
Enthalpy at 298.15 K (Hartree): -403.182149
Free energy at 298.15 K (Hartree): -403.227218
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -1953.872263264
Atomization energy at 298.15 K (kcal/mol): -1965.717750657
Atomization enthalpy at 298.15 K (kcal/mol): -1976.97965468
Atomization free energy at 298.15 K (kcal/mol): -1819.382651857